(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H37Cl2F2N5O4 — CID 134307795

IUPAC(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1(C)CCCCN1C(=O)CCC(=O)N1Cc2ccc(F)cc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C31H37Cl2F2N5O4/c1-31(2)12-3-4-14-40(31)26(42)10-9-25(41)39-17-18-5-6-20(34)15-19(18)16-24(39)30(44)38-23(11-13-36)29(43)37-22-8-7-21(32)27(33)28(22)35/h5-8,15,23-24H,3-4,9-14,16-17,36H2,1-2H3,(H,37,43)(H,38,44)/t23-,24-/m0/s1
InChIKeyIULOEBWKJYAOJM-ZEQRLZLVSA-N
MW652.57 g/mol
LogP4.57
Rot. Bonds9

About (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134307795) has the molecular formula C31H37Cl2F2N5O4 and a molecular weight of 652.57 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134307795
Molecular FormulaC31H37Cl2F2N5O4
Molecular Weight652.57 g/mol
Exact Mass651.22
IUPAC Name(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1(C)CCCCN1C(=O)CCC(=O)N1Cc2ccc(F)cc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C31H37Cl2F2N5O4/c1-31(2)12-3-4-14-40(31)26(42)10-9-25(41)39-17-18-5-6-20(34)15-19(18)16-24(39)30(44)38-23(11-13-36)29(43)37-22-8-7-21(32)27(33)28(22)35/h5-8,15,23-24H,3-4,9-14,16-17,36H2,1-2H3,(H,37,43)(H,38,44)/t23-,24-/m0/s1
InChIKeyIULOEBWKJYAOJM-ZEQRLZLVSA-N
XLogP4.57
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134307795) is (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1(C)CCCCN1C(=O)CCC(=O)N1Cc2ccc(F)cc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1ccc(Cl)c(Cl)c1F.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IULOEBWKJYAOJM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H37Cl2F2N5O4/c1-31(2)12-3-4-14-40(31)26(42)10-9-25(41)39-17-18-5-6-20(34)15-19(18)16-24(39)30(44)38-23(11-13-36)29(43)37-22-8-7-21(32)27(33)28(22)35/h5-8,15,23-24H,3-4,9-14,16-17,36H2,1-2H3,(H,37,43)(H,38,44)/t23-,24-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 652.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134307795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).