N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C31H34F2N2O2 — CID 58064370

IUPACN-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C31H34F2N2O2/c1-3-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-16-29-30(17-24)37-26(4-2)19-35(29)31(36)34-25-14-15-27(32)28(33)18-25/h9-18,20-21,26H,3-8,19H2,1-2H3,(H,34,36)
InChIKeyKYTXCCWKWMRGQN-UHFFFAOYSA-N
MW504.62 g/mol
LogP8.53
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064370) has the molecular formula C31H34F2N2O2 and a molecular weight of 504.62 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064370
Molecular FormulaC31H34F2N2O2
Molecular Weight504.62 g/mol
Exact Mass504.26
IUPAC NameN-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C31H34F2N2O2/c1-3-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-16-29-30(17-24)37-26(4-2)19-35(29)31(36)34-25-14-15-27(32)28(33)18-25/h9-18,20-21,26H,3-8,19H2,1-2H3,(H,34,36)
InChIKeyKYTXCCWKWMRGQN-UHFFFAOYSA-N
XLogP8.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064370) is N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is KYTXCCWKWMRGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O2/c1-3-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-16-29-30(17-24)37-26(4-2)19-35(29)31(36)34-25-14-15-27(32)28(33)18-25/h9-18,20-21,26H,3-8,19H2,1-2H3,(H,34,36).
What are the key properties of N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 8.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).