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

C25H37ClN2O4 — CID 58376488

IUPAC7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C25H37ClN2O4/c1-17(2)28(18-11-7-6-8-12-18)23(29)19-15-21-22(16-20(19)26)32-25(3,4)24(30)27(21)13-9-10-14-31-5/h15-18H,6-14H2,1-5H3
InChIKeyCZHSVEQRPZTXSR-UHFFFAOYSA-N
MW465.03 g/mol
LogP5.45
Rot. Bonds8

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

7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58376488) has the molecular formula C25H37ClN2O4 and a molecular weight of 465.03 g/mol. Its IUPAC name is 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58376488
Molecular FormulaC25H37ClN2O4
Molecular Weight465.03 g/mol
Exact Mass464.24
IUPAC Name7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C25H37ClN2O4/c1-17(2)28(18-11-7-6-8-12-18)23(29)19-15-21-22(16-20(19)26)32-25(3,4)24(30)27(21)13-9-10-14-31-5/h15-18H,6-14H2,1-5H3
InChIKeyCZHSVEQRPZTXSR-UHFFFAOYSA-N
XLogP5.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58376488) is 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is COCCCCN1C(=O)C(C)(C)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21.
What is the InChIKey of 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is CZHSVEQRPZTXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O4/c1-17(2)28(18-11-7-6-8-12-18)23(29)19-15-21-22(16-20(19)26)32-25(3,4)24(30)27(21)13-9-10-14-31-5/h15-18H,6-14H2,1-5H3.
What are the key properties of 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 465.03 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58376488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).