1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea

C20H21ClN4O3 — CID 53386424

IUPAC1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
SMILESO=C1COc2c(cccc2NC(=O)NCc2ccc(Cl)cc2N2CCCC2)N1
InChIInChI=1S/C20H21ClN4O3/c21-14-7-6-13(17(10-14)25-8-1-2-9-25)11-22-20(27)24-16-5-3-4-15-19(16)28-12-18(26)23-15/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H2,22,24,27)
InChIKeyIMKHWDHGNGTOSD-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.59
Rot. Bonds4

About 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea

1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea (PubChem CID 53386424) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea.

Molecular Properties

Compound Name1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
PubChem CID53386424
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
SMILESO=C1COc2c(cccc2NC(=O)NCc2ccc(Cl)cc2N2CCCC2)N1
InChIInChI=1S/C20H21ClN4O3/c21-14-7-6-13(17(10-14)25-8-1-2-9-25)11-22-20(27)24-16-5-3-4-15-19(16)28-12-18(26)23-15/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H2,22,24,27)
InChIKeyIMKHWDHGNGTOSD-UHFFFAOYSA-N
XLogP3.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The IUPAC name of 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea (CID 53386424) is 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea.
What is the SMILES notation for 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The canonical SMILES for 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea is O=C1COc2c(cccc2NC(=O)NCc2ccc(Cl)cc2N2CCCC2)N1.
What is the InChIKey of 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The InChIKey is IMKHWDHGNGTOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-14-7-6-13(17(10-14)25-8-1-2-9-25)11-22-20(27)24-16-5-3-4-15-19(16)28-12-18(26)23-15/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H2,22,24,27).
What are the key properties of 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea has a molecular weight of 400.87 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea is sourced from PubChem (CID 53386424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).