(3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide

About (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 147561815) has the molecular formula C31H36Cl2F2N4O4 and a molecular weight of 637.56 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name	(3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	147561815
Molecular Formula	C31H36Cl2F2N4O4
Molecular Weight	637.56 g/mol
Exact Mass	636.21
IUPAC Name	(3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CCC[C@H](NC(=O)[C@@H]1Cc2ccc(F)cc2CN1C(=O)CCC(=O)N1CCCC1(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChI	InChI=1S/C31H36Cl2F2N4O4/c1-4-6-23(29(42)36-22-10-9-21(32)27(33)28(22)35)37-30(43)24-16-18-7-8-20(34)15-19(18)17-38(24)25(40)11-12-26(41)39-14-5-13-31(39,2)3/h7-10,15,23-24H,4-6,11-14,16-17H2,1-3H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1
InChIKey	FSUGBRDMJJLCMG-ZEQRLZLVSA-N
XLogP	5.63
TPSA	98.82 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 147561815) is (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1Cc2ccc(F)cc2CN1C(=O)CCC(=O)N1CCCC1(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1F.

What is the InChIKey of (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FSUGBRDMJJLCMG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H36Cl2F2N4O4/c1-4-6-23(29(42)36-22-10-9-21(32)27(33)28(22)35)37-30(43)24-16-18-7-8-20(34)15-19(18)17-38(24)25(40)11-12-26(41)39-14-5-13-31(39,2)3/h7-10,15,23-24H,4-6,11-14,16-17H2,1-3H3,(H,36,42)(H,37,43)/t23-,24-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 637.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(3,4-dichloro-2-fluoroanilino)-1-oxopentan-2-yl]-2-[4-(2,2-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 147561815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).