[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone

C22H25ClN6O — CID 86942580

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)nc(N2CCCC2)c1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H25ClN6O/c23-19-14-16(15-20(26-19)27-8-3-4-9-27)21(30)28-10-5-11-29(13-12-28)22-24-17-6-1-2-7-18(17)25-22/h1-2,6-7,14-15H,3-5,8-13H2,(H,24,25)
InChIKeyDNTSJEPZHCDKAI-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.56
Rot. Bonds3

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone (PubChem CID 86942580) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
PubChem CID86942580
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)nc(N2CCCC2)c1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H25ClN6O/c23-19-14-16(15-20(26-19)27-8-3-4-9-27)21(30)28-10-5-11-29(13-12-28)22-24-17-6-1-2-7-18(17)25-22/h1-2,6-7,14-15H,3-5,8-13H2,(H,24,25)
InChIKeyDNTSJEPZHCDKAI-UHFFFAOYSA-N
XLogP3.56
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
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CID 44565640
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 86885094
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 86935267
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 71910755
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 86901638

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone (CID 86942580) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone is O=C(c1cc(Cl)nc(N2CCCC2)c1)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone?
The InChIKey is DNTSJEPZHCDKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-19-14-16(15-20(26-19)27-8-3-4-9-27)21(30)28-10-5-11-29(13-12-28)22-24-17-6-1-2-7-18(17)25-22/h1-2,6-7,14-15H,3-5,8-13H2,(H,24,25).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone has a molecular weight of 424.94 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 86942580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).