5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide

C30H29FN8OS — CID 139310112

IUPAC5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1nc(NC(=O)c2cc3c(cc2F)CN(Cc2ccccc2)Cc2nc(C4CC4)cn2-3)cs1
InChIInChI=1S/C30H29FN8OS/c1-18(2)39-17-32-36-28(39)30-35-26(16-41-30)34-29(40)22-11-25-21(10-23(22)31)13-37(12-19-6-4-3-5-7-19)15-27-33-24(14-38(25)27)20-8-9-20/h3-7,10-11,14,16-18,20H,8-9,12-13,15H2,1-2H3,(H,34,40)
InChIKeyCJZGVYMMLGICHI-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.95
Rot. Bonds7

About 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide

5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310112) has the molecular formula C30H29FN8OS and a molecular weight of 568.68 g/mol. Its IUPAC name is 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310112
Molecular FormulaC30H29FN8OS
Molecular Weight568.68 g/mol
Exact Mass568.22
IUPAC Name5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1nc(NC(=O)c2cc3c(cc2F)CN(Cc2ccccc2)Cc2nc(C4CC4)cn2-3)cs1
InChIInChI=1S/C30H29FN8OS/c1-18(2)39-17-32-36-28(39)30-35-26(16-41-30)34-29(40)22-11-25-21(10-23(22)31)13-37(12-19-6-4-3-5-7-19)15-27-33-24(14-38(25)27)20-8-9-20/h3-7,10-11,14,16-18,20H,8-9,12-13,15H2,1-2H3,(H,34,40)
InChIKeyCJZGVYMMLGICHI-UHFFFAOYSA-N
XLogP5.95
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide (CID 139310112) is 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide is CC(C)n1cnnc1-c1nc(NC(=O)c2cc3c(cc2F)CN(Cc2ccccc2)Cc2nc(C4CC4)cn2-3)cs1.
What is the InChIKey of 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is CJZGVYMMLGICHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8OS/c1-18(2)39-17-32-36-28(39)30-35-26(16-41-30)34-29(40)22-11-25-21(10-23(22)31)13-37(12-19-6-4-3-5-7-19)15-27-33-24(14-38(25)27)20-8-9-20/h3-7,10-11,14,16-18,20H,8-9,12-13,15H2,1-2H3,(H,34,40).
What are the key properties of 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide?
5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-cyclopropyl-8-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-4,6-dihydroimidazo[1,2-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).