(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C30H23ClFN7O2 — CID 147165558

IUPAC(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESO=C(Cc1ccc(-c2ncc[nH]2)cc1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C30H23ClFN7O2/c31-24-10-11-25(39-18-35-36-37-39)23(28(24)32)9-12-27(41)38-16-13-20-3-1-2-4-22(20)29(38)26(40)17-19-5-7-21(8-6-19)30-33-14-15-34-30/h1-12,14-15,18,29H,13,16-17H2,(H,33,34)/b12-9+/t29-/m0/s1
InChIKeyBWRUDUMDXOBSAY-CQMIANAGSA-N
MW568.01 g/mol
LogP4.80
Rot. Bonds7

About (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 147165558) has the molecular formula C30H23ClFN7O2 and a molecular weight of 568.01 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID147165558
Molecular FormulaC30H23ClFN7O2
Molecular Weight568.01 g/mol
Exact Mass567.16
IUPAC Name(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESO=C(Cc1ccc(-c2ncc[nH]2)cc1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C30H23ClFN7O2/c31-24-10-11-25(39-18-35-36-37-39)23(28(24)32)9-12-27(41)38-16-13-20-3-1-2-4-22(20)29(38)26(40)17-19-5-7-21(8-6-19)30-33-14-15-34-30/h1-12,14-15,18,29H,13,16-17H2,(H,33,34)/b12-9+/t29-/m0/s1
InChIKeyBWRUDUMDXOBSAY-CQMIANAGSA-N
XLogP4.80
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.01
LogP ≤ 54.80
H-Bond Donors ≤ 51
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 (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 147165558) is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is O=C(Cc1ccc(-c2ncc[nH]2)cc1)[C@@H]1c2ccccc2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is BWRUDUMDXOBSAY-CQMIANAGSA-N. The full InChI is InChI=1S/C30H23ClFN7O2/c31-24-10-11-25(39-18-35-36-37-39)23(28(24)32)9-12-27(41)38-16-13-20-3-1-2-4-22(20)29(38)26(40)17-19-5-7-21(8-6-19)30-33-14-15-34-30/h1-12,14-15,18,29H,13,16-17H2,(H,33,34)/b12-9+/t29-/m0/s1.
What are the key properties of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 568.01 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[(1S)-1-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 147165558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).