7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C25H35N3O4 — CID 58376687

IUPAC7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCOCCCN1C(=O)C(C)(C)Oc2cc(C#N)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C25H35N3O4/c1-17(2)28(19-10-7-6-8-11-19)23(29)20-15-21-22(14-18(20)16-26)32-25(3,4)24(30)27(21)12-9-13-31-5/h14-15,17,19H,6-13H2,1-5H3
InChIKeyVLOQENOFMJTXIB-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.28
Rot. Bonds7

About 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58376687) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58376687
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCOCCCN1C(=O)C(C)(C)Oc2cc(C#N)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C25H35N3O4/c1-17(2)28(19-10-7-6-8-11-19)23(29)20-15-21-22(14-18(20)16-26)32-25(3,4)24(30)27(21)12-9-13-31-5/h14-15,17,19H,6-13H2,1-5H3
InChIKeyVLOQENOFMJTXIB-UHFFFAOYSA-N
XLogP4.28
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58376687) is 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is COCCCN1C(=O)C(C)(C)Oc2cc(C#N)c(C(=O)N(C(C)C)C3CCCCC3)cc21.
What is the InChIKey of 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is VLOQENOFMJTXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-17(2)28(19-10-7-6-8-11-19)23(29)20-15-21-22(14-18(20)16-26)32-25(3,4)24(30)27(21)12-9-13-31-5/h14-15,17,19H,6-13H2,1-5H3.
What are the key properties of 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58376687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).