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

C26H19FN8O2 — CID 57010480

IUPACN-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H19FN8O2/c27-18-10-4-2-8-16(18)23-17-9-3-6-12-21(17)35(14-22-31-33-34-32-22)26(37)24(29-23)30-25(36)20-13-15-7-1-5-11-19(15)28-20/h1-13,24,28H,14H2,(H,30,36)(H,31,32,33,34)/t24-/m1/s1
InChIKeyDPTACOYSHGZCAP-XMMPIXPASA-N
MW494.49 g/mol
LogP2.96
Rot. Bonds5

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

N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 57010480) has the molecular formula C26H19FN8O2 and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID57010480
Molecular FormulaC26H19FN8O2
Molecular Weight494.49 g/mol
Exact Mass494.16
IUPAC NameN-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H19FN8O2/c27-18-10-4-2-8-16(18)23-17-9-3-6-12-21(17)35(14-22-31-33-34-32-22)26(37)24(29-23)30-25(36)20-13-15-7-1-5-11-19(15)28-20/h1-13,24,28H,14H2,(H,30,36)(H,31,32,33,34)/t24-/m1/s1
InChIKeyDPTACOYSHGZCAP-XMMPIXPASA-N
XLogP2.96
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 57010480) is N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is DPTACOYSHGZCAP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H19FN8O2/c27-18-10-4-2-8-16(18)23-17-9-3-6-12-21(17)35(14-22-31-33-34-32-22)26(37)24(29-23)30-25(36)20-13-15-7-1-5-11-19(15)28-20/h1-13,24,28H,14H2,(H,30,36)(H,31,32,33,34)/t24-/m1/s1.
What are the key properties of N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 494.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 57010480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).