9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine

C24H25ClN4O — CID 59644015

IUPAC9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N(CC1CCCN1CCc1cncnc1)c1ccccc1OC2
InChIInChI=1S/C24H25ClN4O/c25-20-8-7-19-16-30-24-6-2-1-5-22(24)29(23(19)12-20)15-21-4-3-10-28(21)11-9-18-13-26-17-27-14-18/h1-2,5-8,12-14,17,21H,3-4,9-11,15-16H2
InChIKeyWARDBZCITAHDFC-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.87
Rot. Bonds5

About 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine

9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (PubChem CID 59644015) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
PubChem CID59644015
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N(CC1CCCN1CCc1cncnc1)c1ccccc1OC2
InChIInChI=1S/C24H25ClN4O/c25-20-8-7-19-16-30-24-6-2-1-5-22(24)29(23(19)12-20)15-21-4-3-10-28(21)11-9-18-13-26-17-27-14-18/h1-2,5-8,12-14,17,21H,3-4,9-11,15-16H2
InChIKeyWARDBZCITAHDFC-UHFFFAOYSA-N
XLogP4.87
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-11-[[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69220881
9-chloro-11-[[(2R)-1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59644026
N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
CID 69200329
3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
CID 18534761
4-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N-methylaniline
CID 18534759
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
11-[[1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18435496
2-[2-[(2R)-2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline
CID 59062715
11-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;hydrochloride
CID 18625574
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59062713
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
CID 69199666
3-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 69199414

Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The IUPAC name of 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine (CID 59644015) is 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine.
What is the SMILES notation for 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The canonical SMILES for 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is Clc1ccc2c(c1)N(CC1CCCN1CCc1cncnc1)c1ccccc1OC2.
What is the InChIKey of 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
The InChIKey is WARDBZCITAHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c25-20-8-7-19-16-30-24-6-2-1-5-22(24)29(23(19)12-20)15-21-4-3-10-28(21)11-9-18-13-26-17-27-14-18/h1-2,5-8,12-14,17,21H,3-4,9-11,15-16H2.
What are the key properties of 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine?
9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine has a molecular weight of 420.94 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[[1-(2-pyrimidin-5-ylethyl)pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine is sourced from PubChem (CID 59644015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).