N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

C25H26F2N6O2S — CID 168952007

IUPACN-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H]1CCN(c2cc3c(cc2F)N(C)C(=O)[C@@H](NC(=O)c2ncn(Cc4ccccc4F)n2)CS3)C1
InChIInChI=1S/C25H26F2N6O2S/c1-15-7-8-32(11-15)20-10-22-21(9-18(20)27)31(2)25(35)19(13-36-22)29-24(34)23-28-14-33(30-23)12-16-5-3-4-6-17(16)26/h3-6,9-10,14-15,19H,7-8,11-13H2,1-2H3,(H,29,34)/t15-,19-/m0/s1
InChIKeyBFAOEYQQOKHGKY-KXBFYZLASA-N
MW512.59 g/mol
LogP3.32
Rot. Bonds5

About N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 168952007) has the molecular formula C25H26F2N6O2S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID168952007
Molecular FormulaC25H26F2N6O2S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC NameN-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H]1CCN(c2cc3c(cc2F)N(C)C(=O)[C@@H](NC(=O)c2ncn(Cc4ccccc4F)n2)CS3)C1
InChIInChI=1S/C25H26F2N6O2S/c1-15-7-8-32(11-15)20-10-22-21(9-18(20)27)31(2)25(35)19(13-36-22)29-24(34)23-28-14-33(30-23)12-16-5-3-4-6-17(16)26/h3-6,9-10,14-15,19H,7-8,11-13H2,1-2H3,(H,29,34)/t15-,19-/m0/s1
InChIKeyBFAOEYQQOKHGKY-KXBFYZLASA-N
XLogP3.32
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951966
N-[(3S)-7-fluoro-8-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952410
1-benzyl-N-[(3R)-8-(3,3-dimethyl-2-oxoazetidin-1-yl)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952080
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952081
1-[(2-fluorophenyl)methyl]-N-(5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 175079207
N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 139368071
3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
CID 168952302
1-benzyl-N-[(3R)-8-[cyclopentyl(methyl)amino]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951838
N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 155479890
1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952363

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 168952007) is N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is C[C@H]1CCN(c2cc3c(cc2F)N(C)C(=O)[C@@H](NC(=O)c2ncn(Cc4ccccc4F)n2)CS3)C1.
What is the InChIKey of N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is BFAOEYQQOKHGKY-KXBFYZLASA-N. The full InChI is InChI=1S/C25H26F2N6O2S/c1-15-7-8-32(11-15)20-10-22-21(9-18(20)27)31(2)25(35)19(13-36-22)29-24(34)23-28-14-33(30-23)12-16-5-3-4-6-17(16)26/h3-6,9-10,14-15,19H,7-8,11-13H2,1-2H3,(H,29,34)/t15-,19-/m0/s1.
What are the key properties of N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).