N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C26H20N8O2 — CID 22848790

IUPACN-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H20N8O2/c35-25(20-14-17-10-4-6-12-19(17)27-20)29-24-26(36)34(15-22-30-32-33-31-22)21-13-7-5-11-18(21)23(28-24)16-8-2-1-3-9-16/h1-14,24,27H,15H2,(H,29,35)(H,30,31,32,33)/t24-/m1/s1
InChIKeyTZYBZNILZQBSSC-XMMPIXPASA-N
MW476.50 g/mol
LogP2.82
Rot. Bonds5

About N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 22848790) has the molecular formula C26H20N8O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID22848790
Molecular FormulaC26H20N8O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC NameN-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H20N8O2/c35-25(20-14-17-10-4-6-12-19(17)27-20)29-24-26(36)34(15-22-30-32-33-31-22)21-13-7-5-11-18(21)23(28-24)16-8-2-1-3-9-16/h1-14,24,27H,15H2,(H,29,35)(H,30,31,32,33)/t24-/m1/s1
InChIKeyTZYBZNILZQBSSC-XMMPIXPASA-N
XLogP2.82
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 22848790) is N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is TZYBZNILZQBSSC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20N8O2/c35-25(20-14-17-10-4-6-12-19(17)27-20)29-24-26(36)34(15-22-30-32-33-31-22)21-13-7-5-11-18(21)23(28-24)16-8-2-1-3-9-16/h1-14,24,27H,15H2,(H,29,35)(H,30,31,32,33)/t24-/m1/s1.
What are the key properties of N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 22848790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).