1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea

C25H28ClN3O5 — CID 98772132

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea
SMILESC[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C25H28ClN3O5/c1-14-4-3-5-20(15(14)2)29(11-16-6-7-21-23(8-16)34-13-33-21)25(31)28-18-10-22-19(9-17(18)26)27-24(30)12-32-22/h6-10,14-15,20H,3-5,11-13H2,1-2H3,(H,27,30)(H,28,31)/t14-,15+,20-/m1/s1
InChIKeyKFQMHCGSFGHVOD-QEEYODRMSA-N
MW485.97 g/mol
LogP5.26
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea (PubChem CID 98772132) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea
PubChem CID98772132
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea
SMILESC[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C25H28ClN3O5/c1-14-4-3-5-20(15(14)2)29(11-16-6-7-21-23(8-16)34-13-33-21)25(31)28-18-10-22-19(9-17(18)26)27-24(30)12-32-22/h6-10,14-15,20H,3-5,11-13H2,1-2H3,(H,27,30)(H,28,31)/t14-,15+,20-/m1/s1
InChIKeyKFQMHCGSFGHVOD-QEEYODRMSA-N
XLogP5.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 124853194
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 95762529
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55437900
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 55733513
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea
CID 47033886
N-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029795
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea (CID 98772132) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea is C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea?
The InChIKey is KFQMHCGSFGHVOD-QEEYODRMSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-14-4-3-5-20(15(14)2)29(11-16-6-7-21-23(8-16)34-13-33-21)25(31)28-18-10-22-19(9-17(18)26)27-24(30)12-32-22/h6-10,14-15,20H,3-5,11-13H2,1-2H3,(H,27,30)(H,28,31)/t14-,15+,20-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea has a molecular weight of 485.97 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea is sourced from PubChem (CID 98772132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).