5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

C18H14FN3O — CID 118155764

IUPAC5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESCc1ccc2[nH]c3c(c2c1)NC(=O)CN=C3c1ccccc1F
InChIInChI=1S/C18H14FN3O/c1-10-6-7-14-12(8-10)17-18(21-14)16(20-9-15(23)22-17)11-4-2-3-5-13(11)19/h2-8,21H,9H2,1H3,(H,22,23)
InChIKeyAILDLTOHUSVGCT-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.40
Rot. Bonds1

About 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (PubChem CID 118155764) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
PubChem CID118155764
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESCc1ccc2[nH]c3c(c2c1)NC(=O)CN=C3c1ccccc1F
InChIInChI=1S/C18H14FN3O/c1-10-6-7-14-12(8-10)17-18(21-14)16(20-9-15(23)22-17)11-4-2-3-5-13(11)19/h2-8,21H,9H2,1H3,(H,22,23)
InChIKeyAILDLTOHUSVGCT-UHFFFAOYSA-N
XLogP3.40
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-fluorophenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155746
5-(2-fluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67474800
9-chloro-5-(2-fluorophenyl)-2-methylidene-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indole
CID 144862106
9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
CID 144862133
9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138736880
7-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59966583
7-acetyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275854
5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 144862097
5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 136927862
7-cyclopropyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 170330084
7,9-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275338
2,6-dimethyl-5,12-dihydroindolo[3,2-b][1,5]benzodiazepine
CID 137190282

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The IUPAC name of 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (CID 118155764) is 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is Cc1ccc2[nH]c3c(c2c1)NC(=O)CN=C3c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The InChIKey is AILDLTOHUSVGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-10-6-7-14-12(8-10)17-18(21-14)16(20-9-15(23)22-17)11-4-2-3-5-13(11)19/h2-8,21H,9H2,1H3,(H,22,23).
What are the key properties of 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one has a molecular weight of 307.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is sourced from PubChem (CID 118155764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).