4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C27H37F2N3O5 — CID 58376373

IUPAC4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CC=O)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
InChIInChI=1S/C27H37F2N3O5/c1-16(2)32(19-8-6-18(7-9-19)10-13-33)25(35)20-15-21-22(14-17(20)3)37-27(4,5)26(36)31(21)12-11-30-24(34)23(28)29/h13-16,18-19,23H,6-12H2,1-5H3,(H,30,34)
InChIKeyYWZMRVBPJWQBEA-UHFFFAOYSA-N
MW521.61 g/mol
LogP3.88
Rot. Bonds9

About 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58376373) has the molecular formula C27H37F2N3O5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58376373
Molecular FormulaC27H37F2N3O5
Molecular Weight521.61 g/mol
Exact Mass521.27
IUPAC Name4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CC=O)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
InChIInChI=1S/C27H37F2N3O5/c1-16(2)32(19-8-6-18(7-9-19)10-13-33)25(35)20-15-21-22(14-17(20)3)37-27(4,5)26(36)31(21)12-11-30-24(34)23(28)29/h13-16,18-19,23H,6-12H2,1-5H3,(H,30,34)
InChIKeyYWZMRVBPJWQBEA-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

Azd-9977
CID 118599727
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 3222914
2,2-Dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid isopropylamide
CID 3223043
4-(3,4-dimethylphenoxy)-3-(3-phenylpropanamido)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11583925
3-cinnamamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11620005
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 84429708
US10017502, Example 4a
CID 118599740
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 118599779
3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
CID 146615270

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58376373) is 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is Cc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CC=O)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2.
What is the InChIKey of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is YWZMRVBPJWQBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O5/c1-16(2)32(19-8-6-18(7-9-19)10-13-33)25(35)20-15-21-22(14-17(20)3)37-27(4,5)26(36)31(21)12-11-30-24(34)23(28)29/h13-16,18-19,23H,6-12H2,1-5H3,(H,30,34).
What are the key properties of 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58376373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).