5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

C18H13N7O — CID 136927862

IUPAC5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESO=C1CN=C(c2cccc(-c3nn[nH]n3)c2)c2[nH]c3ccccc3c2N1
InChIInChI=1S/C18H13N7O/c26-14-9-19-15(10-4-3-5-11(8-10)18-22-24-25-23-18)17-16(21-14)12-6-1-2-7-13(12)20-17/h1-8,20H,9H2,(H,21,26)(H,22,23,24,25)
InChIKeyOPBXSBVIBQJGME-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.14
Rot. Bonds2

About 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (PubChem CID 136927862) has the molecular formula C18H13N7O and a molecular weight of 343.35 g/mol. Its IUPAC name is 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.

Molecular Properties

Compound Name5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
PubChem CID136927862
Molecular FormulaC18H13N7O
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESO=C1CN=C(c2cccc(-c3nn[nH]n3)c2)c2[nH]c3ccccc3c2N1
InChIInChI=1S/C18H13N7O/c26-14-9-19-15(10-4-3-5-11(8-10)18-22-24-25-23-18)17-16(21-14)12-6-1-2-7-13(12)20-17/h1-8,20H,9H2,(H,21,26)(H,22,23,24,25)
InChIKeyOPBXSBVIBQJGME-UHFFFAOYSA-N
XLogP2.14
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 144862097
N-[3-(2-oxo-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-5-yl)phenyl]benzamide
CID 118141615
5-(2-fluorophenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155746
5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155764
5-[3-(dimethylamino)phenyl]-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one
CID 25017194
3-chloro-2-(2H-tetrazol-5-yl)-1H-indole
CID 137174828
N-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]naphthalen-1-amine
CID 66965266
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 144862136
2-phenyl-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1H-indole
CID 70657160
5-(3-tert-butylphenyl)-2H-tetrazole
CID 22972916
3,4,5,7-tetrahydro-1H-[1,5]diazocino[3,2-b]indole-2,6-dione
CID 170859462
5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidin-6-one
CID 118316426

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The IUPAC name of 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (CID 136927862) is 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.
What is the SMILES notation for 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The canonical SMILES for 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is O=C1CN=C(c2cccc(-c3nn[nH]n3)c2)c2[nH]c3ccccc3c2N1.
What is the InChIKey of 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The InChIKey is OPBXSBVIBQJGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O/c26-14-9-19-15(10-4-3-5-11(8-10)18-22-24-25-23-18)17-16(21-14)12-6-1-2-7-13(12)20-17/h1-8,20H,9H2,(H,21,26)(H,22,23,24,25).
What are the key properties of 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one has a molecular weight of 343.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is sourced from PubChem (CID 136927862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).