1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea

C18H22ClN3O4 — CID 110609264

IUPAC1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea
SMILESCOc1cc2cc(CCNC(=O)NC3CCOCC3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C18H22ClN3O4/c1-25-16-9-12-8-11(17(23)22-15(12)10-14(16)19)2-5-20-18(24)21-13-3-6-26-7-4-13/h8-10,13H,2-7H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyOCKBGZSUZDBIAS-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.21
Rot. Bonds5

About 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea

1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea (PubChem CID 110609264) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea
PubChem CID110609264
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea
SMILESCOc1cc2cc(CCNC(=O)NC3CCOCC3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C18H22ClN3O4/c1-25-16-9-12-8-11(17(23)22-15(12)10-14(16)19)2-5-20-18(24)21-13-3-6-26-7-4-13/h8-10,13H,2-7H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyOCKBGZSUZDBIAS-UHFFFAOYSA-N
XLogP2.21
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chloro-4-methoxyphenyl)acetamide
CID 10434371
Methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate
CID 122197891
N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
CID 20862019
N-[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
CID 9982405
[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
CID 10004459
[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 10073624
[5-chloro-2-[(E)-3-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
CID 10073723
N-(5-Chloro-4-ethoxy-2-{(E)-3-[(R)-4-(4-fluorobenzyl)-2-methyl-piperazin-1-yl]-3-oxo-propenyl}-phenyl)-acetamide
CID 10096420
N-(5-Chloro-2-[(E)-3-[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]-3-oxopropenyl]-4-methoxyphenyl)-acetamide
CID 10390122
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(2-methoxyethoxy)phenyl]acetamide
CID 10391414
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]-3-methylurea
CID 11691624
(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 58683680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea (CID 110609264) is 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea is COc1cc2cc(CCNC(=O)NC3CCOCC3)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea?
The InChIKey is OCKBGZSUZDBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-25-16-9-12-8-11(17(23)22-15(12)10-14(16)19)2-5-20-18(24)21-13-3-6-26-7-4-13/h8-10,13H,2-7H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea?
1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea has a molecular weight of 379.84 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 110609264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).