methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate

C29H34ClF2N3O5 — CID 58376232

IUPACmethyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C29H34ClF2N3O5/c1-17(2)35(21-8-6-5-7-9-21)26(36)22-15-24-25(16-23(22)30)40-29(3,18-12-19(31)14-20(32)13-18)27(37)34(24)11-10-33-28(38)39-4/h12-17,21H,5-11H2,1-4H3,(H,33,38)
InChIKeyWYEVKCQTCDFEOT-UHFFFAOYSA-N
MW578.06 g/mol
LogP5.80
Rot. Bonds7

About methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate

methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 58376232) has the molecular formula C29H34ClF2N3O5 and a molecular weight of 578.06 g/mol. Its IUPAC name is methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID58376232
Molecular FormulaC29H34ClF2N3O5
Molecular Weight578.06 g/mol
Exact Mass577.22
IUPAC Namemethyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C29H34ClF2N3O5/c1-17(2)35(21-8-6-5-7-9-21)26(36)22-15-24-25(16-23(22)30)40-29(3,18-12-19(31)14-20(32)13-18)27(37)34(24)11-10-33-28(38)39-4/h12-17,21H,5-11H2,1-4H3,(H,33,38)
InChIKeyWYEVKCQTCDFEOT-UHFFFAOYSA-N
XLogP5.80
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.06
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 58376232) is methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is COC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)C3CCCCC3)cc21.
What is the InChIKey of methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is WYEVKCQTCDFEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N3O5/c1-17(2)35(21-8-6-5-7-9-21)26(36)22-15-24-25(16-23(22)30)40-29(3,18-12-19(31)14-20(32)13-18)27(37)34(24)11-10-33-28(38)39-4/h12-17,21H,5-11H2,1-4H3,(H,33,38).
What are the key properties of methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 578.06 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[7-chloro-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 58376232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).