[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate

C24H24N2O6 — CID 174609105

IUPAC[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
SMILESC#Cc1cc2c(cc1OC(C)=O)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(C)O2
InChIInChI=1S/C24H24N2O6/c1-5-18-13-21-19(14-20(18)31-16(2)27)26(22(28)24(3,4)32-21)12-11-25-23(29)30-15-17-9-7-6-8-10-17/h1,6-10,13-14H,11-12,15H2,2-4H3,(H,25,29)
InChIKeyDRPRGCSNLNFOHR-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.02
Rot. Bonds6

About [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate

[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate (PubChem CID 174609105) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
PubChem CID174609105
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
SMILESC#Cc1cc2c(cc1OC(C)=O)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(C)O2
InChIInChI=1S/C24H24N2O6/c1-5-18-13-21-19(14-20(18)31-16(2)27)26(22(28)24(3,4)32-21)12-11-25-23(29)30-15-17-9-7-6-8-10-17/h1,6-10,13-14H,11-12,15H2,2-4H3,(H,25,29)
InChIKeyDRPRGCSNLNFOHR-UHFFFAOYSA-N
XLogP3.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
CID 175266176
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid
CID 67333024
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
CID 58376046
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222917
methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
CID 67331335
methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 123860804
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222952
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67332951
tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376022

Frequently Asked Questions

What is the IUPAC name of [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate?
The IUPAC name of [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate (CID 174609105) is [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate.
What is the SMILES notation for [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate?
The canonical SMILES for [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate is C#Cc1cc2c(cc1OC(C)=O)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(C)O2.
What is the InChIKey of [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate?
The InChIKey is DRPRGCSNLNFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-5-18-13-21-19(14-20(18)31-16(2)27)26(22(28)24(3,4)32-21)12-11-25-23(29)30-15-17-9-7-6-8-10-17/h1,6-10,13-14H,11-12,15H2,2-4H3,(H,25,29).
What are the key properties of [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate?
[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate has a molecular weight of 436.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate is sourced from PubChem (CID 174609105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).