methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate

C24H35N3O5 — CID 58376223

IUPACmethyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C(=O)[C@@H](C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C24H35N3O5/c1-15(2)27(18-9-7-6-8-10-18)23(29)19-14-20-21(13-16(19)3)32-17(4)22(28)26(20)12-11-25-24(30)31-5/h13-15,17-18H,6-12H2,1-5H3,(H,25,30)/t17-/m1/s1
InChIKeyPSNWBRFQBOVTBR-QGZVFWFLSA-N
MW445.56 g/mol
LogP3.65
Rot. Bonds6

About methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate

methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 58376223) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID58376223
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Namemethyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C(=O)[C@@H](C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C24H35N3O5/c1-15(2)27(18-9-7-6-8-10-18)23(29)19-14-20-21(13-16(19)3)32-17(4)22(28)26(20)12-11-25-24(30)31-5/h13-15,17-18H,6-12H2,1-5H3,(H,25,30)/t17-/m1/s1
InChIKeyPSNWBRFQBOVTBR-QGZVFWFLSA-N
XLogP3.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 58376223) is methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is COC(=O)NCCN1C(=O)[C@@H](C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21.
What is the InChIKey of methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is PSNWBRFQBOVTBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-15(2)27(18-9-7-6-8-10-18)23(29)19-14-20-21(13-16(19)3)32-17(4)22(28)26(20)12-11-25-24(30)31-5/h13-15,17-18H,6-12H2,1-5H3,(H,25,30)/t17-/m1/s1.
What are the key properties of methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2R)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 58376223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).