(2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

C27H29F2N7O5 — CID 164688552

IUPAC(2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
SMILESCOc1ccc2cc1OCCCN(C(=O)CCn1cnnn1)CC(=O)N[C@H]1CN(C(=O)c3cccc(F)c3F)C[C@H]21
InChIInChI=1S/C27H29F2N7O5/c1-40-22-7-6-17-12-23(22)41-11-3-9-34(25(38)8-10-36-16-30-32-33-36)15-24(37)31-21-14-35(13-19(17)21)27(39)18-4-2-5-20(28)26(18)29/h2,4-7,12,16,19,21H,3,8-11,13-15H2,1H3,(H,31,37)/t19-,21+/m1/s1
InChIKeyUTTSPSVJEFAXOC-CTNGQTDRSA-N
MW569.57 g/mol
LogP1.39
Rot. Bonds5

About (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

(2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one (PubChem CID 164688552) has the molecular formula C27H29F2N7O5 and a molecular weight of 569.57 g/mol. Its IUPAC name is (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
PubChem CID164688552
Molecular FormulaC27H29F2N7O5
Molecular Weight569.57 g/mol
Exact Mass569.22
IUPAC Name(2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
SMILESCOc1ccc2cc1OCCCN(C(=O)CCn1cnnn1)CC(=O)N[C@H]1CN(C(=O)c3cccc(F)c3F)C[C@H]21
InChIInChI=1S/C27H29F2N7O5/c1-40-22-7-6-17-12-23(22)41-11-3-9-34(25(38)8-10-36-16-30-32-33-36)15-24(37)31-21-14-35(13-19(17)21)27(39)18-4-2-5-20(28)26(18)29/h2,4-7,12,16,19,21H,3,8-11,13-15H2,1H3,(H,31,37)/t19-,21+/m1/s1
InChIKeyUTTSPSVJEFAXOC-CTNGQTDRSA-N
XLogP1.39
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one with MolForge

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Related Compounds

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CID 168274587
N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]amino]pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 168276708
[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
CID 139347641
[4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 139351618
[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 139364248
[4-[(2R)-2-amino-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 149703567
[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 150334982
[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-fluoro-3-(tetrazol-1-yl)propoxy]phenyl]methanone
CID 152276007
[4-[2,2-Dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065849
[4-[2,2-Difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065868
[4-[(2R)-2-amino-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065901
[4-[2-amino-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065904

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The IUPAC name of (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one (CID 164688552) is (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one.
What is the SMILES notation for (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The canonical SMILES for (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one is COc1ccc2cc1OCCCN(C(=O)CCn1cnnn1)CC(=O)N[C@H]1CN(C(=O)c3cccc(F)c3F)C[C@H]21.
What is the InChIKey of (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The InChIKey is UTTSPSVJEFAXOC-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H29F2N7O5/c1-40-22-7-6-17-12-23(22)41-11-3-9-34(25(38)8-10-36-16-30-32-33-36)15-24(37)31-21-14-35(13-19(17)21)27(39)18-4-2-5-20(28)26(18)29/h2,4-7,12,16,19,21H,3,8-11,13-15H2,1H3,(H,31,37)/t19-,21+/m1/s1.
What are the key properties of (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
(2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one has a molecular weight of 569.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(2,3-difluorobenzoyl)-16-methoxy-10-[3-(tetrazol-1-yl)propanoyl]-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one is sourced from PubChem (CID 164688552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).