[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C17H21ClN4O2 — CID 56914479

IUPAC[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCCN(c2cc(Cl)c3cc[nH]c3n2)CC1
InChIInChI=1S/C17H21ClN4O2/c18-13-11-15(20-16-12(13)4-5-19-16)21-6-2-7-22(9-8-21)17(23)14-3-1-10-24-14/h4-5,11,14H,1-3,6-10H2,(H,19,20)
InChIKeyXFDUAWWRWBZAKR-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.43
Rot. Bonds2

About [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 56914479) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID56914479
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCCN(c2cc(Cl)c3cc[nH]c3n2)CC1
InChIInChI=1S/C17H21ClN4O2/c18-13-11-15(20-16-12(13)4-5-19-16)21-6-2-7-22(9-8-21)17(23)14-3-1-10-24-14/h4-5,11,14H,1-3,6-10H2,(H,19,20)
InChIKeyXFDUAWWRWBZAKR-UHFFFAOYSA-N
XLogP2.43
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95243006
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 121031849
6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
CID 138386441
methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616339
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
[(2S)-oxolan-2-yl]-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 95875384
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
6-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 93068578
[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95242996

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 56914479) is [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCCN(c2cc(Cl)c3cc[nH]c3n2)CC1.
What is the InChIKey of [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is XFDUAWWRWBZAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-13-11-15(20-16-12(13)4-5-19-16)21-6-2-7-22(9-8-21)17(23)14-3-1-10-24-14/h4-5,11,14H,1-3,6-10H2,(H,19,20).
What are the key properties of [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 348.83 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 56914479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).