4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one

C21H21N3O3 — CID 135105818

IUPAC4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2C(=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H21N3O3/c25-19-8-7-16-17(19)5-1-6-18(16)21(27)24-11-3-10-23(12-13-24)20(26)15-4-2-9-22-14-15/h1-2,4-6,9,14H,3,7-8,10-13H2
InChIKeyFSEBWCCGNSXFHN-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.20
Rot. Bonds2

About 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one

4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 135105818) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID135105818
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2C(=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H21N3O3/c25-19-8-7-16-17(19)5-1-6-18(16)21(27)24-11-3-10-23(12-13-24)20(26)15-4-2-9-22-14-15/h1-2,4-6,9,14H,3,7-8,10-13H2
InChIKeyFSEBWCCGNSXFHN-UHFFFAOYSA-N
XLogP2.20
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2,3-dihydroinden-1-one
CID 157020459
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
CID 134706209
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808507
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one (CID 135105818) is 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one is O=C1CCc2c1cccc2C(=O)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is FSEBWCCGNSXFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19-8-7-16-17(19)5-1-6-18(16)21(27)24-11-3-10-23(12-13-24)20(26)15-4-2-9-22-14-15/h1-2,4-6,9,14H,3,7-8,10-13H2.
What are the key properties of 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 363.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 135105818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).