benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate

C34H34F2N4O3 — CID 146274011

IUPACbenzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate
SMILES[H]/N=C(/CC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc(C(C)(F)F)cc2)CCO3)cc1)OCc1ccccc1
InChIInChI=1S/C34H34F2N4O3/c1-23(26-10-12-27(13-11-26)29(41)20-31(37)43-22-25-6-4-3-5-7-25)39-33-32-30(16-17-38-33)42-19-18-40(32)21-24-8-14-28(15-9-24)34(2,35)36/h3-17,23,37H,18-22H2,1-2H3,(H,38,39)/b37-31-
InChIKeyDPINSZCPXWQLEN-OXKNFPIISA-N
MW584.67 g/mol
LogP7.53
Rot. Bonds11

About benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate

benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate (PubChem CID 146274011) has the molecular formula C34H34F2N4O3 and a molecular weight of 584.67 g/mol. Its IUPAC name is benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate.

Molecular Properties

Compound Namebenzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate
PubChem CID146274011
Molecular FormulaC34H34F2N4O3
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Namebenzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate
SMILES[H]/N=C(/CC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc(C(C)(F)F)cc2)CCO3)cc1)OCc1ccccc1
InChIInChI=1S/C34H34F2N4O3/c1-23(26-10-12-27(13-11-26)29(41)20-31(37)43-22-25-6-4-3-5-7-25)39-33-32-30(16-17-38-33)42-19-18-40(32)21-24-8-14-28(15-9-24)34(2,35)36/h3-17,23,37H,18-22H2,1-2H3,(H,38,39)/b37-31-
InChIKeyDPINSZCPXWQLEN-OXKNFPIISA-N
XLogP7.53
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate?
The IUPAC name of benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate (CID 146274011) is benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate.
What is the SMILES notation for benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate?
The canonical SMILES for benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate is [H]/N=C(/CC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc(C(C)(F)F)cc2)CCO3)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate?
The InChIKey is DPINSZCPXWQLEN-OXKNFPIISA-N. The full InChI is InChI=1S/C34H34F2N4O3/c1-23(26-10-12-27(13-11-26)29(41)20-31(37)43-22-25-6-4-3-5-7-25)39-33-32-30(16-17-38-33)42-19-18-40(32)21-24-8-14-28(15-9-24)34(2,35)36/h3-17,23,37H,18-22H2,1-2H3,(H,38,39)/b37-31-.
What are the key properties of benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate?
benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate has a molecular weight of 584.67 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate is sourced from PubChem (CID 146274011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).