(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone

C17H18ClN3O3 — CID 139004691

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCC(n2cccn2)C1
InChIInChI=1S/C17H18ClN3O3/c18-14-9-12(10-15-16(14)24-8-2-7-23-15)17(22)20-6-3-13(11-20)21-5-1-4-19-21/h1,4-5,9-10,13H,2-3,6-8,11H2
InChIKeyAFBQCERCAAKVMJ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.79
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone (PubChem CID 139004691) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
PubChem CID139004691
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCC(n2cccn2)C1
InChIInChI=1S/C17H18ClN3O3/c18-14-9-12(10-15-16(14)24-8-2-7-23-15)17(22)20-6-3-13(11-20)21-5-1-4-19-21/h1,4-5,9-10,13H,2-3,6-8,11H2
InChIKeyAFBQCERCAAKVMJ-UHFFFAOYSA-N
XLogP2.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95272362
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736394
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995174
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
CID 56809137
[4-(oxan-4-yloxy)phenyl]-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 136543985
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
CID 55813142

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone (CID 139004691) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCC(n2cccn2)C1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is AFBQCERCAAKVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-14-9-12(10-15-16(14)24-8-2-7-23-15)17(22)20-6-3-13(11-20)21-5-1-4-19-21/h1,4-5,9-10,13H,2-3,6-8,11H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 347.80 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 139004691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).