1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea

C25H18ClF3N4O4 — CID 156871901

IUPAC1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(OC(F)(F)F)c(Cl)c1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H18ClF3N4O4/c26-18-9-14(1-6-21(18)37-25(27,28)29)12-33-20-5-4-17(11-22(20)36-13-23(33)34)32-24(35)31-16-3-2-15-7-8-30-19(15)10-16/h1-11,30H,12-13H2,(H2,31,32,35)
InChIKeyYJFXOBWOOHTCGE-UHFFFAOYSA-N
MW530.89 g/mol
LogP6.29
Rot. Bonds5

About 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea

1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea (PubChem CID 156871901) has the molecular formula C25H18ClF3N4O4 and a molecular weight of 530.89 g/mol. Its IUPAC name is 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea.

Molecular Properties

Compound Name1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
PubChem CID156871901
Molecular FormulaC25H18ClF3N4O4
Molecular Weight530.89 g/mol
Exact Mass530.10
IUPAC Name1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(OC(F)(F)F)c(Cl)c1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H18ClF3N4O4/c26-18-9-14(1-6-21(18)37-25(27,28)29)12-33-20-5-4-17(11-22(20)36-13-23(33)34)32-24(35)31-16-3-2-15-7-8-30-19(15)10-16/h1-11,30H,12-13H2,(H2,31,32,35)
InChIKeyYJFXOBWOOHTCGE-UHFFFAOYSA-N
XLogP6.29
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871886
1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea
CID 156827981
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
N-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 3231773
1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
CID 167463909
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
CID 156827900
3-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1H-indol-6-yl)propanamide
CID 99871195
3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1H-indol-6-yl)propanamide
CID 75491516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
The IUPAC name of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea (CID 156871901) is 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea.
What is the SMILES notation for 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
The canonical SMILES for 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea is O=C(Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(OC(F)(F)F)c(Cl)c1)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
The InChIKey is YJFXOBWOOHTCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O4/c26-18-9-14(1-6-21(18)37-25(27,28)29)12-33-20-5-4-17(11-22(20)36-13-23(33)34)32-24(35)31-16-3-2-15-7-8-30-19(15)10-16/h1-11,30H,12-13H2,(H2,31,32,35).
What are the key properties of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea has a molecular weight of 530.89 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea is sourced from PubChem (CID 156871901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).