2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one

C32H36Cl2FN3O4 — CID 161083747

IUPAC2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C(=O)Cl)c(CCCl)c1.COc1ccc2c(c1)CCN(c1ccc(N3CC[C@@H](N(C)C)C3)c(F)c1)C2=O
InChIInChI=1S/C22H26FN3O2.C10H10Cl2O2/c1-24(2)17-9-10-25(14-17)21-7-4-16(13-20(21)23)26-11-8-15-12-18(28-3)5-6-19(15)22(26)27;1-14-8-2-3-9(10(12)13)7(6-8)4-5-11/h4-7,12-13,17H,8-11,14H2,1-3H3;2-3,6H,4-5H2,1H3/t17-;/m1./s1
InChIKeyUGFWDNCUMPTCCH-UNTBIKODSA-N
MW616.56 g/mol
LogP6.03
Rot. Bonds8

About 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one

2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 161083747) has the molecular formula C32H36Cl2FN3O4 and a molecular weight of 616.56 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID161083747
Molecular FormulaC32H36Cl2FN3O4
Molecular Weight616.56 g/mol
Exact Mass615.21
IUPAC Name2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C(=O)Cl)c(CCCl)c1.COc1ccc2c(c1)CCN(c1ccc(N3CC[C@@H](N(C)C)C3)c(F)c1)C2=O
InChIInChI=1S/C22H26FN3O2.C10H10Cl2O2/c1-24(2)17-9-10-25(14-17)21-7-4-16(13-20(21)23)26-11-8-15-12-18(28-3)5-6-19(15)22(26)27;1-14-8-2-3-9(10(12)13)7(6-8)4-5-11/h4-7,12-13,17H,8-11,14H2,1-3H3;2-3,6H,4-5H2,1H3/t17-;/m1./s1
InChIKeyUGFWDNCUMPTCCH-UNTBIKODSA-N
XLogP6.03
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one (CID 161083747) is 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one is COc1ccc(C(=O)Cl)c(CCCl)c1.COc1ccc2c(c1)CCN(c1ccc(N3CC[C@@H](N(C)C)C3)c(F)c1)C2=O.
What is the InChIKey of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is UGFWDNCUMPTCCH-UNTBIKODSA-N. The full InChI is InChI=1S/C22H26FN3O2.C10H10Cl2O2/c1-24(2)17-9-10-25(14-17)21-7-4-16(13-20(21)23)26-11-8-15-12-18(28-3)5-6-19(15)22(26)27;1-14-8-2-3-9(10(12)13)7(6-8)4-5-11/h4-7,12-13,17H,8-11,14H2,1-3H3;2-3,6H,4-5H2,1H3/t17-;/m1./s1.
What are the key properties of 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one?
2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 616.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 161083747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).