(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C27H29F2N7O5 — CID 155911436

IUPAC(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cccc(F)c3F)C[C@H]21
InChIInChI=1S/C27H29F2N7O5/c1-40-22-7-6-17-12-23(22)41-11-10-34(24(37)15-36-16-31-32-33-36)9-3-8-30-26(38)20-14-35(13-19(17)20)27(39)18-4-2-5-21(28)25(18)29/h2,4-7,12,16,19-20H,3,8-11,13-15H2,1H3,(H,30,38)/t19-,20+/m1/s1
InChIKeyTYGMUGNJFGEDBN-UXHICEINSA-N
MW569.57 g/mol
LogP1.24
Rot. Bonds4

About (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155911436) has the molecular formula C27H29F2N7O5 and a molecular weight of 569.57 g/mol. Its IUPAC name is (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155911436
Molecular FormulaC27H29F2N7O5
Molecular Weight569.57 g/mol
Exact Mass569.22
IUPAC Name(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cccc(F)c3F)C[C@H]21
InChIInChI=1S/C27H29F2N7O5/c1-40-22-7-6-17-12-23(22)41-11-10-34(24(37)15-36-16-31-32-33-36)9-3-8-30-26(38)20-14-35(13-19(17)20)27(39)18-4-2-5-21(28)25(18)29/h2,4-7,12,16,19-20H,3,8-11,13-15H2,1H3,(H,30,38)/t19-,20+/m1/s1
InChIKeyTYGMUGNJFGEDBN-UXHICEINSA-N
XLogP1.24
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

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CID 45870109
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[4-[(2R)-2-amino-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 149703567
[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-fluoro-3-(tetrazol-1-yl)propoxy]phenyl]methanone
CID 152276007
[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
CID 155674505
[4-[(2R)-2-amino-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
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[4-[2-amino-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065904
[4-[2-Amino-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065905
[3-(4-Fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
CID 156065923
[4-[(2R)-2-azido-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065929
[4-[2-azido-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156065930
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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155911436) is (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cccc(F)c3F)C[C@H]21.
What is the InChIKey of (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is TYGMUGNJFGEDBN-UXHICEINSA-N. The full InChI is InChI=1S/C27H29F2N7O5/c1-40-22-7-6-17-12-23(22)41-11-10-34(24(37)15-36-16-31-32-33-36)9-3-8-30-26(38)20-14-35(13-19(17)20)27(39)18-4-2-5-21(28)25(18)29/h2,4-7,12,16,19-20H,3,8-11,13-15H2,1H3,(H,30,38)/t19-,20+/m1/s1.
What are the key properties of (2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 569.57 g/mol, XLogP of 1.24, 4 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)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).