3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide

C27H32F2N4O4 — CID 170727341

IUPAC3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
SMILESCCCC(C(=O)NC=O)N(C)C(=O)c1ccc2c(c1)OCC1CN(Cc3ccc(C(F)F)cc3)CCN21
InChIInChI=1S/C27H32F2N4O4/c1-3-4-23(26(35)30-17-34)31(2)27(36)20-9-10-22-24(13-20)37-16-21-15-32(11-12-33(21)22)14-18-5-7-19(8-6-18)25(28)29/h5-10,13,17,21,23,25H,3-4,11-12,14-16H2,1-2H3,(H,30,34,35)
InChIKeyWKDNXLLZKPCVJI-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.22
Rot. Bonds9

About 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide

3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide (PubChem CID 170727341) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
PubChem CID170727341
Molecular FormulaC27H32F2N4O4
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
SMILESCCCC(C(=O)NC=O)N(C)C(=O)c1ccc2c(c1)OCC1CN(Cc3ccc(C(F)F)cc3)CCN21
InChIInChI=1S/C27H32F2N4O4/c1-3-4-23(26(35)30-17-34)31(2)27(36)20-9-10-22-24(13-20)37-16-21-15-32(11-12-33(21)22)14-18-5-7-19(8-6-18)25(28)29/h5-10,13,17,21,23,25H,3-4,11-12,14-16H2,1-2H3,(H,30,34,35)
InChIKeyWKDNXLLZKPCVJI-UHFFFAOYSA-N
XLogP3.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
The IUPAC name of 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide (CID 170727341) is 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide.
What is the SMILES notation for 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
The canonical SMILES for 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide is CCCC(C(=O)NC=O)N(C)C(=O)c1ccc2c(c1)OCC1CN(Cc3ccc(C(F)F)cc3)CCN21.
What is the InChIKey of 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
The InChIKey is WKDNXLLZKPCVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-3-4-23(26(35)30-17-34)31(2)27(36)20-9-10-22-24(13-20)37-16-21-15-32(11-12-33(21)22)14-18-5-7-19(8-6-18)25(28)29/h5-10,13,17,21,23,25H,3-4,11-12,14-16H2,1-2H3,(H,30,34,35).
What are the key properties of 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide is sourced from PubChem (CID 170727341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).