[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone

C25H31N3O — CID 90652516

IUPAC[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)cc1)N1CCCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C25H31N3O/c29-25(20-8-10-23(11-9-20)26-12-3-4-13-26)28-15-5-14-27(16-17-28)24-18-21-6-1-2-7-22(21)19-24/h1-2,6-11,24H,3-5,12-19H2
InChIKeyWACVIVLIOLKZBE-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.60
Rot. Bonds3

About [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone

[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 90652516) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
PubChem CID90652516
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)cc1)N1CCCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C25H31N3O/c29-25(20-8-10-23(11-9-20)26-12-3-4-13-26)28-15-5-14-27(16-17-28)24-18-21-6-1-2-7-22(21)19-24/h1-2,6-11,24H,3-5,12-19H2
InChIKeyWACVIVLIOLKZBE-UHFFFAOYSA-N
XLogP3.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinoxalin-6-ylmethanone
CID 91836378
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinolin-6-ylmethanone
CID 70774943
1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 70743799
[4-[1-(4-morpholin-4-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840390
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442566
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methanone
CID 131928639
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
piperidin-1-yl-[4-[1-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]oxyphenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone (CID 90652516) is [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)cc1)N1CCCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is WACVIVLIOLKZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c29-25(20-8-10-23(11-9-20)26-12-3-4-13-26)28-15-5-14-27(16-17-28)24-18-21-6-1-2-7-22(21)19-24/h1-2,6-11,24H,3-5,12-19H2.
What are the key properties of [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone?
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 389.54 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 90652516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).