N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C30H32ClFN2O2 — CID 58064599

IUPACN-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C30H32ClFN2O2/c1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-15-28-29(16-24)36-19(2)18-34(28)30(35)33-27-14-13-25(31)17-26(27)32/h8-17,19-21H,3-7,18H2,1-2H3,(H,33,35)
InChIKeyDCRUKGNITOLSFR-UHFFFAOYSA-N
MW507.05 g/mol
LogP8.65
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064599) has the molecular formula C30H32ClFN2O2 and a molecular weight of 507.05 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064599
Molecular FormulaC30H32ClFN2O2
Molecular Weight507.05 g/mol
Exact Mass506.21
IUPAC NameN-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C30H32ClFN2O2/c1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-15-28-29(16-24)36-19(2)18-34(28)30(35)33-27-14-13-25(31)17-26(27)32/h8-17,19-21H,3-7,18H2,1-2H3,(H,33,35)
InChIKeyDCRUKGNITOLSFR-UHFFFAOYSA-N
XLogP8.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.05
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064674
N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064691
2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064635
3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
CID 91342393
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91608846
2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064510
methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate
CID 58064463
2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064682
N-(4-chloro-2-fluorophenyl)-2-[4-(4-methylphenyl)cyclohexyl]acetamide
CID 160996728
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
N-(3,5-difluorophenyl)-5-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 58064602
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064599) is N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is DCRUKGNITOLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O2/c1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-15-28-29(16-24)36-19(2)18-34(28)30(35)33-27-14-13-25(31)17-26(27)32/h8-17,19-21H,3-7,18H2,1-2H3,(H,33,35).
What are the key properties of N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 507.05 g/mol, XLogP of 8.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).