N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

C33H31FN6O3 — CID 134166143

IUPACN-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cc(F)cc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C33H31FN6O3/c1-3-31(41)36-26-9-7-23(8-10-26)32(42)37-27-15-22-16-28(20-27)38-33-35-12-11-30(39-33)24-17-25(34)19-29(18-24)43-14-6-4-5-13-40(2)21-22/h3-5,7-12,15-20H,1,6,13-14,21H2,2H3,(H,36,41)(H,37,42)(H,35,38,39)/b5-4-
InChIKeyBGKOARWRVACFPN-PLNGDYQASA-N
MW578.65 g/mol
LogP6.17
Rot. Bonds4

About N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (PubChem CID 134166143) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
PubChem CID134166143
Molecular FormulaC33H31FN6O3
Molecular Weight578.65 g/mol
Exact Mass578.24
IUPAC NameN-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cc(F)cc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C33H31FN6O3/c1-3-31(41)36-26-9-7-23(8-10-26)32(42)37-27-15-22-16-28(20-27)38-33-35-12-11-30(39-33)24-17-25(34)19-29(18-24)43-14-6-4-5-13-40(2)21-22/h3-5,7-12,15-20H,1,6,13-14,21H2,2H3,(H,36,41)(H,37,42)(H,35,38,39)/b5-4-
InChIKeyBGKOARWRVACFPN-PLNGDYQASA-N
XLogP6.17
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (CID 134166143) is N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cc(F)cc(c2)OCC/C=C\CN(C)C3)cc1.
What is the InChIKey of N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is BGKOARWRVACFPN-PLNGDYQASA-N. The full InChI is InChI=1S/C33H31FN6O3/c1-3-31(41)36-26-9-7-23(8-10-26)32(42)37-27-15-22-16-28(20-27)38-33-35-12-11-30(39-33)24-17-25(34)19-29(18-24)43-14-6-4-5-13-40(2)21-22/h3-5,7-12,15-20H,1,6,13-14,21H2,2H3,(H,36,41)(H,37,42)(H,35,38,39)/b5-4-.
What are the key properties of N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 578.65 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 134166143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).