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

C33H29ClFN9O3 — CID 118796708

IUPAC2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)NCc2nccn2C)cc1
InChIInChI=1S/C33H29ClFN9O3/c1-36-32(46)21-8-6-20(7-9-21)22-4-3-5-24-23(22)14-16-43(31(24)33(47)38-18-28-37-15-17-42(28)2)29(45)13-10-25-27(44-19-39-40-41-44)12-11-26(34)30(25)35/h3-13,15,17,19,31H,14,16,18H2,1-2H3,(H,36,46)(H,38,47)/b13-10+
InChIKeyAHJFGHVZVOCIKJ-JLHYYAGUSA-N
MW654.11 g/mol
LogP3.67
Rot. Bonds8

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

2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 118796708) has the molecular formula C33H29ClFN9O3 and a molecular weight of 654.11 g/mol. Its IUPAC name is 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID118796708
Molecular FormulaC33H29ClFN9O3
Molecular Weight654.11 g/mol
Exact Mass653.21
IUPAC Name2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)NCc2nccn2C)cc1
InChIInChI=1S/C33H29ClFN9O3/c1-36-32(46)21-8-6-20(7-9-21)22-4-3-5-24-23(22)14-16-43(31(24)33(47)38-18-28-37-15-17-42(28)2)29(45)13-10-25-27(44-19-39-40-41-44)12-11-26(34)30(25)35/h3-13,15,17,19,31H,14,16,18H2,1-2H3,(H,36,46)(H,38,47)/b13-10+
InChIKeyAHJFGHVZVOCIKJ-JLHYYAGUSA-N
XLogP3.67
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.11
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 118796708) is 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)NCc2nccn2C)cc1.
What is the InChIKey of 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is AHJFGHVZVOCIKJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H29ClFN9O3/c1-36-32(46)21-8-6-20(7-9-21)22-4-3-5-24-23(22)14-16-43(31(24)33(47)38-18-28-37-15-17-42(28)2)29(45)13-10-25-27(44-19-39-40-41-44)12-11-26(34)30(25)35/h3-13,15,17,19,31H,14,16,18H2,1-2H3,(H,36,46)(H,38,47)/b13-10+.
What are the key properties of 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 654.11 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 118796708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).