(3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H25ClFN3O3 — CID 95095905

IUPAC(3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(F)c(Cl)c1)[C@H](C(=O)N(C)C)C2
InChIInChI=1S/C23H25ClFN3O3/c1-4-5-21(29)26-17-8-6-14-12-20(23(31)27(2)3)28(13-16(14)10-17)22(30)15-7-9-19(25)18(24)11-15/h6-11,20H,4-5,12-13H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyWTBFUQHEUXYSIG-FQEVSTJZSA-N
MW445.92 g/mol
LogP3.87
Rot. Bonds5

About (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95095905) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95095905
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name(3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(F)c(Cl)c1)[C@H](C(=O)N(C)C)C2
InChIInChI=1S/C23H25ClFN3O3/c1-4-5-21(29)26-17-8-6-14-12-20(23(31)27(2)3)28(13-16(14)10-17)22(30)15-7-9-19(25)18(24)11-15/h6-11,20H,4-5,12-13H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyWTBFUQHEUXYSIG-FQEVSTJZSA-N
XLogP3.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95095905) is (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(F)c(Cl)c1)[C@H](C(=O)N(C)C)C2.
What is the InChIKey of (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WTBFUQHEUXYSIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-4-5-21(29)26-17-8-6-14-12-20(23(31)27(2)3)28(13-16(14)10-17)22(30)15-7-9-19(25)18(24)11-15/h6-11,20H,4-5,12-13H2,1-3H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(butanoylamino)-2-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).