6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate

6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate (PubChem CID 158383682) has the molecular formula C100H151FN4O26S2 and a molecular weight of 1908.44 g/mol. Its IUPAC name is 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate.

Molecular Properties

Compound Name	6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate
PubChem CID	158383682
Molecular Formula	C100H151FN4O26S2
Molecular Weight	1908.44 g/mol
Exact Mass	1907.00
IUPAC Name	6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate
SMILES	CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1F.CCOCCOCCOCCOCCCC(=S)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
InChI	InChI=1S/C64H105NO17S.C36H46FN3O9S/c1-13-76-30-31-78-34-35-79-33-32-77-29-19-23-57(83)80-52-27-25-49(39-56(52)74-11)38-45(5)55-41-54(73-10)44(4)37-47(7)59(67)60(75-12)58(66)46(6)36-42(2)20-15-14-16-21-43(3)53(72-9)40-50-26-24-48(8)64(71,82-50)61(68)62(69)65-28-18-17-22-51(65)63(70)81-55;1-3-45-16-17-47-20-21-48-19-18-46-14-12-30(41)5-4-22-50(43,44)33-10-8-31(26(2)35(33)37)36(42)40-13-15-49-32-9-6-27(23-29(32)25-40)28-7-11-34(38)39-24-28/h14-16,20-21,37,42,44-46,48-56,59-60,67,71H,13,17-19,22-36,38-41H2,1-12H3;6-11,23-24H,3-5,12-22,25H2,1-2H3,(H2,38,39)/b16-14+,20-15-,43-21+,47-37+;/t42-,44-,45-,46-,48-,49+,50+,51+,52-,53+,54-,55+,56-,59-,60+,64-;/m1./s1
InChIKey	GWCLBXRPNIZCTD-JNVCWVGVSA-N
XLogP	13.26
TPSA	370.09 Å²
H-Bond Donors	3
H-Bond Acceptors	29
Rotatable Bonds	42
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.44
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate?

The IUPAC name of 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate (CID 158383682) is 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate.

What is the SMILES notation for 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate?

The canonical SMILES for 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate is CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1F.CCOCCOCCOCCOCCCC(=S)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate?

The InChIKey is GWCLBXRPNIZCTD-JNVCWVGVSA-N. The full InChI is InChI=1S/C64H105NO17S.C36H46FN3O9S/c1-13-76-30-31-78-34-35-79-33-32-77-29-19-23-57(83)80-52-27-25-49(39-56(52)74-11)38-45(5)55-41-54(73-10)44(4)37-47(7)59(67)60(75-12)58(66)46(6)36-42(2)20-15-14-16-21-43(3)53(72-9)40-50-26-24-48(8)64(71,82-50)61(68)62(69)65-28-18-17-22-51(65)63(70)81-55;1-3-45-16-17-47-20-21-48-19-18-46-14-12-30(41)5-4-22-50(43,44)33-10-8-31(26(2)35(33)37)36(42)40-13-15-49-32-9-6-27(23-29(32)25-40)28-7-11-34(38)39-24-28/h14-16,20-21,37,42,44-46,48-56,59-60,67,71H,13,17-19,22-36,38-41H2,1-12H3;6-11,23-24H,3-5,12-22,25H2,1-2H3,(H2,38,39)/b16-14+,20-15-,43-21+,47-37+;/t42-,44-,45-,46-,48-,49+,50+,51+,52-,53+,54-,55+,56-,59-,60+,64-;/m1./s1.

What are the key properties of 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate?

Where does this data come from?

All data for 6-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonyl-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]hexan-3-one;O-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanethioate is sourced from PubChem (CID 158383682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).