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

C32H31ClFN7O3 — CID 118796707

IUPACN-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC[C@H](C)NC(=O)C1c2cccc(-c3ccc(C(=O)NC)cc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C32H31ClFN7O3/c1-4-19(2)37-32(44)30-24-7-5-6-22(20-8-10-21(11-9-20)31(43)35-3)23(24)16-17-40(30)28(42)15-12-25-27(41-18-36-38-39-41)14-13-26(33)29(25)34/h5-15,18-19,30H,4,16-17H2,1-3H3,(H,35,43)(H,37,44)/b15-12+/t19-,30?/m0/s1
InChIKeyGWUWBSKBPYQAIO-RJGVAJDQSA-N
MW616.10 g/mol
LogP4.54
Rot. Bonds8

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

N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 118796707) has the molecular formula C32H31ClFN7O3 and a molecular weight of 616.10 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID118796707
Molecular FormulaC32H31ClFN7O3
Molecular Weight616.10 g/mol
Exact Mass615.22
IUPAC NameN-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC[C@H](C)NC(=O)C1c2cccc(-c3ccc(C(=O)NC)cc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C32H31ClFN7O3/c1-4-19(2)37-32(44)30-24-7-5-6-22(20-8-10-21(11-9-20)31(43)35-3)23(24)16-17-40(30)28(42)15-12-25-27(41-18-36-38-39-41)14-13-26(33)29(25)34/h5-15,18-19,30H,4,16-17H2,1-3H3,(H,35,43)(H,37,44)/b15-12+/t19-,30?/m0/s1
InChIKeyGWUWBSKBPYQAIO-RJGVAJDQSA-N
XLogP4.54
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.10
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 118796707) is N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC[C@H](C)NC(=O)C1c2cccc(-c3ccc(C(=O)NC)cc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is GWUWBSKBPYQAIO-RJGVAJDQSA-N. The full InChI is InChI=1S/C32H31ClFN7O3/c1-4-19(2)37-32(44)30-24-7-5-6-22(20-8-10-21(11-9-20)31(43)35-3)23(24)16-17-40(30)28(42)15-12-25-27(41-18-36-38-39-41)14-13-26(33)29(25)34/h5-15,18-19,30H,4,16-17H2,1-3H3,(H,35,43)(H,37,44)/b15-12+/t19-,30?/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 616.10 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 118796707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).