(2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C23H33ClN2O4 — CID 58376793

IUPAC(2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCOCCCN1C(=O)[C@@H](C)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C23H33ClN2O4/c1-15(2)26(17-9-6-5-7-10-17)23(28)18-13-20-21(14-19(18)24)30-16(3)22(27)25(20)11-8-12-29-4/h13-17H,5-12H2,1-4H3/t16-/m1/s1
InChIKeyFLOUNDBJDLLJTG-MRXNPFEDSA-N
MW436.98 g/mol
LogP4.67
Rot. Bonds7

About (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

(2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58376793) has the molecular formula C23H33ClN2O4 and a molecular weight of 436.98 g/mol. Its IUPAC name is (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58376793
Molecular FormulaC23H33ClN2O4
Molecular Weight436.98 g/mol
Exact Mass436.21
IUPAC Name(2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCOCCCN1C(=O)[C@@H](C)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C23H33ClN2O4/c1-15(2)26(17-9-6-5-7-10-17)23(28)18-13-20-21(14-19(18)24)30-16(3)22(27)25(20)11-8-12-29-4/h13-17H,5-12H2,1-4H3/t16-/m1/s1
InChIKeyFLOUNDBJDLLJTG-MRXNPFEDSA-N
XLogP4.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.67
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 (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58376793) is (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is COCCCN1C(=O)[C@@H](C)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21.
What is the InChIKey of (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is FLOUNDBJDLLJTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33ClN2O4/c1-15(2)26(17-9-6-5-7-10-17)23(28)18-13-20-21(14-19(18)24)30-16(3)22(27)25(20)11-8-12-29-4/h13-17H,5-12H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
(2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 436.98 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-N-cyclohexyl-4-(3-methoxypropyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58376793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).