(1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H25ClFN7O4 — CID 71042261

IUPAC(1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nn[nH]n3)ccc12
InChIInChI=1S/C27H25ClFN7O4/c1-14(37)19-11-35(22-9-17(5-6-18(19)22)40-13-24-31-33-34-32-24)12-25(38)36-21-7-16(21)8-23(36)27(39)30-10-15-3-2-4-20(28)26(15)29/h2-6,9,11,16,21,23H,7-8,10,12-13H2,1H3,(H,30,39)(H,31,32,33,34)/t16?,21-,23+/m1/s1
InChIKeyBOSDLVVHOBLQSS-OSZJVERNSA-N
MW565.99 g/mol
LogP3.03
Rot. Bonds9

About (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71042261) has the molecular formula C27H25ClFN7O4 and a molecular weight of 565.99 g/mol. Its IUPAC name is (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71042261
Molecular FormulaC27H25ClFN7O4
Molecular Weight565.99 g/mol
Exact Mass565.16
IUPAC Name(1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nn[nH]n3)ccc12
InChIInChI=1S/C27H25ClFN7O4/c1-14(37)19-11-35(22-9-17(5-6-18(19)22)40-13-24-31-33-34-32-24)12-25(38)36-21-7-16(21)8-23(36)27(39)30-10-15-3-2-4-20(28)26(15)29/h2-6,9,11,16,21,23H,7-8,10,12-13H2,1H3,(H,30,39)(H,31,32,33,34)/t16?,21-,23+/m1/s1
InChIKeyBOSDLVVHOBLQSS-OSZJVERNSA-N
XLogP3.03
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.99
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71042261) is (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nn[nH]n3)ccc12.
What is the InChIKey of (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BOSDLVVHOBLQSS-OSZJVERNSA-N. The full InChI is InChI=1S/C27H25ClFN7O4/c1-14(37)19-11-35(22-9-17(5-6-18(19)22)40-13-24-31-33-34-32-24)12-25(38)36-21-7-16(21)8-23(36)27(39)30-10-15-3-2-4-20(28)26(15)29/h2-6,9,11,16,21,23H,7-8,10,12-13H2,1H3,(H,30,39)(H,31,32,33,34)/t16?,21-,23+/m1/s1.
What are the key properties of (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 565.99 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-[2-[3-acetyl-6-(2H-tetrazol-5-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).