23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one

C33H34F2N8O3 — CID 166137089

IUPAC23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)C(CNC(=O)CCOCC4CN5CCN4)C3)c12
InChIInChI=1S/C33H34F2N8O3/c1-3-23-26(34)5-4-19-12-22(44)13-24(28(19)23)30-29(35)31-25(15-38-30)32-40-33(39-31)43-10-9-41(2)21(17-43)14-37-27(45)6-11-46-18-20-16-42(32)8-7-36-20/h1,4-5,12-13,15,20-21,36,44H,6-11,14,16-18H2,2H3,(H,37,45)
InChIKeyRIEIARQPHBKTJV-UHFFFAOYSA-N
MW628.68 g/mol
LogP2.25
Rot. Bonds1

About 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one

23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one (PubChem CID 166137089) has the molecular formula C33H34F2N8O3 and a molecular weight of 628.68 g/mol. Its IUPAC name is 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one.

Molecular Properties

Compound Name23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one
PubChem CID166137089
Molecular FormulaC33H34F2N8O3
Molecular Weight628.68 g/mol
Exact Mass628.27
IUPAC Name23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)C(CNC(=O)CCOCC4CN5CCN4)C3)c12
InChIInChI=1S/C33H34F2N8O3/c1-3-23-26(34)5-4-19-12-22(44)13-24(28(19)23)30-29(35)31-25(15-38-30)32-40-33(39-31)43-10-9-41(2)21(17-43)14-37-27(45)6-11-46-18-20-16-42(32)8-7-36-20/h1,4-5,12-13,15,20-21,36,44H,6-11,14,16-18H2,2H3,(H,37,45)
InChIKeyRIEIARQPHBKTJV-UHFFFAOYSA-N
XLogP2.25
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one 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

5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551092
4-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170956387
5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551239
CID 169184240
CID 169184240
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(4-ethylpiperazin-1-yl)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176679122
(4R,7R,14S,20S)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
CID 166137161
(1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 175816153
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170186636
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170956800
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methyl-4-methylidenepyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171590940
(1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 166551001

Frequently Asked Questions

What is the IUPAC name of 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one?
The IUPAC name of 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one (CID 166137089) is 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one.
What is the SMILES notation for 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one?
The canonical SMILES for 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)C(CNC(=O)CCOCC4CN5CCN4)C3)c12.
What is the InChIKey of 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one?
The InChIKey is RIEIARQPHBKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O3/c1-3-23-26(34)5-4-19-12-22(44)13-24(28(19)23)30-29(35)31-25(15-38-30)32-40-33(39-31)43-10-9-41(2)21(17-43)14-37-27(45)6-11-46-18-20-16-42(32)8-7-36-20/h1,4-5,12-13,15,20-21,36,44H,6-11,14,16-18H2,2H3,(H,37,45).
What are the key properties of 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one?
23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one has a molecular weight of 628.68 g/mol, XLogP of 2.25, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one is sourced from PubChem (CID 166137089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).