(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone

C18H21ClN4O2 — CID 134067438

IUPAC(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone
SMILESCn1cccc1C1CC(C(=O)N2CCOc3ccc(Cl)cc3C2)NN1
InChIInChI=1S/C18H21ClN4O2/c1-22-6-2-3-16(22)14-10-15(21-20-14)18(24)23-7-8-25-17-5-4-13(19)9-12(17)11-23/h2-6,9,14-15,20-21H,7-8,10-11H2,1H3
InChIKeyLWLIPRMYTBUOMT-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.01
Rot. Bonds2

About (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone

(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone (PubChem CID 134067438) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone
PubChem CID134067438
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone
SMILESCn1cccc1C1CC(C(=O)N2CCOc3ccc(Cl)cc3C2)NN1
InChIInChI=1S/C18H21ClN4O2/c1-22-6-2-3-16(22)14-10-15(21-20-14)18(24)23-7-8-25-17-5-4-13(19)9-12(17)11-23/h2-6,9,14-15,20-21H,7-8,10-11H2,1H3
InChIKeyLWLIPRMYTBUOMT-UHFFFAOYSA-N
XLogP2.01
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-methyl-4-[1-[5-(1-methylpyrrol-2-yl)pyrazolidine-3-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 137296107
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-methylpyrrol-2-yl)pyrazolidine-3-carboxamide
CID 78081006
6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 90652139
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
CID 45240536
(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126430087
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 134067514
7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46994855
[5-(3-chlorophenyl)pyrazolidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 75138331
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone?
The IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone (CID 134067438) is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone.
What is the SMILES notation for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone?
The canonical SMILES for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone is Cn1cccc1C1CC(C(=O)N2CCOc3ccc(Cl)cc3C2)NN1.
What is the InChIKey of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone?
The InChIKey is LWLIPRMYTBUOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-22-6-2-3-16(22)14-10-15(21-20-14)18(24)23-7-8-25-17-5-4-13(19)9-12(17)11-23/h2-6,9,14-15,20-21H,7-8,10-11H2,1H3.
What are the key properties of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone?
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone has a molecular weight of 360.85 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone is sourced from PubChem (CID 134067438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).