[4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C21H19ClFN3O2 — CID 78850390

IUPAC[4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H19ClFN3O2/c22-15-6-7-18-14(12-15)13-19(24-18)21(28)26-9-3-8-25(10-11-26)20(27)16-4-1-2-5-17(16)23/h1-2,4-7,12-13,24H,3,8-11H2
InChIKeyPZQLAZWBXPWYAG-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.95
Rot. Bonds2

About [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 78850390) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID78850390
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name[4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H19ClFN3O2/c22-15-6-7-18-14(12-15)13-19(24-18)21(28)26-9-3-8-25(10-11-26)20(27)16-4-1-2-5-17(16)23/h1-2,4-7,12-13,24H,3,8-11H2
InChIKeyPZQLAZWBXPWYAG-UHFFFAOYSA-N
XLogP3.95
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(5-chloro-1H-indol-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46556347
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
CID 110164518
(5-chloro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918
(5-chloro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034136
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93077023
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
(5-chloro-1H-indol-2-yl)-[4-[(2-fluoro-4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 122434958
5-chloro-N'-(2,3-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992512

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 78850390) is [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is PZQLAZWBXPWYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-15-6-7-18-14(12-15)13-19(24-18)21(28)26-9-3-8-25(10-11-26)20(27)16-4-1-2-5-17(16)23/h1-2,4-7,12-13,24H,3,8-11H2.
What are the key properties of [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 399.85 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 78850390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).