N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide

C29H35N3O5 — CID 3222966

IUPACN-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccc(C4CCCCC4)cc3)cc2N(CC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C29H35N3O5/c1-29(2)28(35)32(19-26(33)31-14-16-36-17-15-31)24-18-22(10-13-25(24)37-29)27(34)30-23-11-8-21(9-12-23)20-6-4-3-5-7-20/h8-13,18,20H,3-7,14-17,19H2,1-2H3,(H,30,34)
InChIKeyJXPJKPGLFWFCFK-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.35
Rot. Bonds5

About N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide

N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222966) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222966
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC NameN-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccc(C4CCCCC4)cc3)cc2N(CC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C29H35N3O5/c1-29(2)28(35)32(19-26(33)31-14-16-36-17-15-31)24-18-22(10-13-25(24)37-29)27(34)30-23-11-8-21(9-12-23)20-6-4-3-5-7-20/h8-13,18,20H,3-7,14-17,19H2,1-2H3,(H,30,34)
InChIKeyJXPJKPGLFWFCFK-UHFFFAOYSA-N
XLogP4.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222966) is N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)Nc3ccc(C4CCCCC4)cc3)cc2N(CC(=O)N2CCOCC2)C1=O.
What is the InChIKey of N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is JXPJKPGLFWFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-29(2)28(35)32(19-26(33)31-14-16-36-17-15-31)24-18-22(10-13-25(24)37-29)27(34)30-23-11-8-21(9-12-23)20-6-4-3-5-7-20/h8-13,18,20H,3-7,14-17,19H2,1-2H3,(H,30,34).
What are the key properties of N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).