(3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H21ClFN3O3 — CID 95095987

IUPAC(3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1Cl)[C@H](C(=O)N(C)C)C2
InChIInChI=1S/C21H21ClFN3O3/c1-12(27)24-15-8-7-13-10-18(20(28)25(2)3)26(11-14(13)9-15)21(29)19-16(22)5-4-6-17(19)23/h4-9,18H,10-11H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyVYRABHNLKMLQLU-SFHVURJKSA-N
MW417.87 g/mol
LogP3.09
Rot. Bonds3

About (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95095987) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95095987
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name(3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1Cl)[C@H](C(=O)N(C)C)C2
InChIInChI=1S/C21H21ClFN3O3/c1-12(27)24-15-8-7-13-10-18(20(28)25(2)3)26(11-14(13)9-15)21(29)19-16(22)5-4-6-17(19)23/h4-9,18H,10-11H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyVYRABHNLKMLQLU-SFHVURJKSA-N
XLogP3.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95095987) is (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1Cl)[C@H](C(=O)N(C)C)C2.
What is the InChIKey of (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VYRABHNLKMLQLU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12(27)24-15-8-7-13-10-18(20(28)25(2)3)26(11-14(13)9-15)21(29)19-16(22)5-4-6-17(19)23/h4-9,18H,10-11H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-acetamido-2-(2-chloro-6-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95095987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).