4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde

C37H38F3N5O3 — CID 177344124

IUPAC4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde
SMILESCOc1cc(N2CCCc3cc(C(=C/N)/C=N/C4CCN(c5ccc(C=O)cc5F)CC4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
InChIInChI=1S/C37H38F3N5O3/c1-22-13-30-34(43(2)37(22)47)16-27(48-3)17-35(30)45-10-4-5-24-15-28(29(36(39)40)18-33(24)45)25(19-41)20-42-26-8-11-44(12-9-26)32-7-6-23(21-46)14-31(32)38/h6-7,13-21,26,36H,4-5,8-12,41H2,1-3H3/b25-19+,42-20+
InChIKeyPIEMDLMJQSZYTO-XVXFYELDSA-N
MW657.74 g/mol
LogP6.87
Rot. Bonds8

About 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde

4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde (PubChem CID 177344124) has the molecular formula C37H38F3N5O3 and a molecular weight of 657.74 g/mol. Its IUPAC name is 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde
PubChem CID177344124
Molecular FormulaC37H38F3N5O3
Molecular Weight657.74 g/mol
Exact Mass657.29
IUPAC Name4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde
SMILESCOc1cc(N2CCCc3cc(C(=C/N)/C=N/C4CCN(c5ccc(C=O)cc5F)CC4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
InChIInChI=1S/C37H38F3N5O3/c1-22-13-30-34(43(2)37(22)47)16-27(48-3)17-35(30)45-10-4-5-24-15-28(29(36(39)40)18-33(24)45)25(19-41)20-42-26-8-11-44(12-9-26)32-7-6-23(21-46)14-31(32)38/h6-7,13-21,26,36H,4-5,8-12,41H2,1-3H3/b25-19+,42-20+
InChIKeyPIEMDLMJQSZYTO-XVXFYELDSA-N
XLogP6.87
TPSA93.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde 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 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde (CID 177344124) is 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde is COc1cc(N2CCCc3cc(C(=C/N)/C=N/C4CCN(c5ccc(C=O)cc5F)CC4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1.
What is the InChIKey of 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde?
The InChIKey is PIEMDLMJQSZYTO-XVXFYELDSA-N. The full InChI is InChI=1S/C37H38F3N5O3/c1-22-13-30-34(43(2)37(22)47)16-27(48-3)17-35(30)45-10-4-5-24-15-28(29(36(39)40)18-33(24)45)25(19-41)20-42-26-8-11-44(12-9-26)32-7-6-23(21-46)14-31(32)38/h6-7,13-21,26,36H,4-5,8-12,41H2,1-3H3/b25-19+,42-20+.
What are the key properties of 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde?
4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde has a molecular weight of 657.74 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]piperidin-1-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 177344124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).