N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide

About N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 118227602) has the molecular formula C32H31ClFN7O4 and a molecular weight of 632.10 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name	N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID	118227602
Molecular Formula	C32H31ClFN7O4
Molecular Weight	632.10 g/mol
Exact Mass	631.21
IUPAC Name	N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILES	CC(=O)c1ccc(NC(=O)C2c3cccc(OCCN(C)C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChI	InChI=1S/C32H31ClFN7O4/c1-20(42)21-7-9-22(10-8-21)36-32(44)31-24-5-4-6-28(45-18-17-39(2)3)23(24)15-16-40(31)29(43)14-11-25-27(41-19-35-37-38-41)13-12-26(33)30(25)34/h4-14,19,31H,15-18H2,1-3H3,(H,36,44)/b14-11+
InChIKey	FUGKDOCBNKYPPH-SDNWHVSQSA-N
XLogP	4.38
TPSA	122.55 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.10
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 118227602) is N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)c1ccc(NC(=O)C2c3cccc(OCCN(C)C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is FUGKDOCBNKYPPH-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H31ClFN7O4/c1-20(42)21-7-9-22(10-8-21)36-32(44)31-24-5-4-6-28(45-18-17-39(2)3)23(24)15-16-40(31)29(43)14-11-25-27(41-19-35-37-38-41)13-12-26(33)30(25)34/h4-14,19,31H,15-18H2,1-3H3,(H,36,44)/b14-11+.

What are the key properties of N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 632.10 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 118227602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).