(1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H30ClFN4O3 — CID 73294891

IUPAC(1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C25H30ClFN4O3/c1-14(2)20(29-23(32)15(3)28-4)25(34)31-13-12-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1
InChIKeyHDSUEMVVBHXAFF-LVWPNOBMSA-N
MW488.99 g/mol
LogP3.29
Rot. Bonds7

About (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 73294891) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID73294891
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC Name(1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C25H30ClFN4O3/c1-14(2)20(29-23(32)15(3)28-4)25(34)31-13-12-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1
InChIKeyHDSUEMVVBHXAFF-LVWPNOBMSA-N
XLogP3.29
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 73294891) is (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is HDSUEMVVBHXAFF-LVWPNOBMSA-N. The full InChI is InChI=1S/C25H30ClFN4O3/c1-14(2)20(29-23(32)15(3)28-4)25(34)31-13-12-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1.
What are the key properties of (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 488.99 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 73294891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).