methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

About methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 170632439) has the molecular formula C18H22F2N2O5 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Name	methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID	170632439
Molecular Formula	C18H22F2N2O5
Molecular Weight	384.38 g/mol
Exact Mass	384.15
IUPAC Name	methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILES	COC(=O)/C(=C/c1cc2c([nH]c1=O)CCC(F)(F)C2)NC(=O)OC(C)(C)C
InChI	InChI=1S/C18H22F2N2O5/c1-17(2,3)27-16(25)22-13(15(24)26-4)8-10-7-11-9-18(19,20)6-5-12(11)21-14(10)23/h7-8H,5-6,9H2,1-4H3,(H,21,23)(H,22,25)/b13-8-
InChIKey	GOHDMGZMPZKTPD-JYRVWZFOSA-N
XLogP	2.54
TPSA	97.49 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.38
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

The IUPAC name of methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 170632439) is methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

The canonical SMILES for methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/c1cc2c([nH]c1=O)CCC(F)(F)C2)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

The InChIKey is GOHDMGZMPZKTPD-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H22F2N2O5/c1-17(2,3)27-16(25)22-13(15(24)26-4)8-10-7-11-9-18(19,20)6-5-12(11)21-14(10)23/h7-8H,5-6,9H2,1-4H3,(H,21,23)(H,22,25)/b13-8-.

What are the key properties of methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 170632439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).