1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid

C30H30FN9O4 — CID 139309922

IUPAC1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)N2CC(C(=O)O)C2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C30H30FN9O4/c1-16(2)39-15-33-36-27(39)22-4-3-5-25(34-22)35-28(41)20-9-23-18(8-21(20)31)10-38(30(44)37-11-19(12-37)29(42)43)13-24-26(17-6-7-17)32-14-40(23)24/h3-5,8-9,14-17,19H,6-7,10-13H2,1-2H3,(H,42,43)(H,34,35,41)
InChIKeyUBATYNNSDIPTQS-UHFFFAOYSA-N
MW599.63 g/mol
LogP3.83
Rot. Bonds6

About 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid

1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid (PubChem CID 139309922) has the molecular formula C30H30FN9O4 and a molecular weight of 599.63 g/mol. Its IUPAC name is 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid
PubChem CID139309922
Molecular FormulaC30H30FN9O4
Molecular Weight599.63 g/mol
Exact Mass599.24
IUPAC Name1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)N2CC(C(=O)O)C2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C30H30FN9O4/c1-16(2)39-15-33-36-27(39)22-4-3-5-25(34-22)35-28(41)20-9-23-18(8-21(20)31)10-38(30(44)37-11-19(12-37)29(42)43)13-24-26(17-6-7-17)32-14-40(23)24/h3-5,8-9,14-17,19H,6-7,10-13H2,1-2H3,(H,42,43)(H,34,35,41)
InChIKeyUBATYNNSDIPTQS-UHFFFAOYSA-N
XLogP3.83
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid (CID 139309922) is 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)N2CC(C(=O)O)C2)Cc2c(C4CC4)ncn2-3)n1.
What is the InChIKey of 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid?
The InChIKey is UBATYNNSDIPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O4/c1-16(2)39-15-33-36-27(39)22-4-3-5-25(34-22)35-28(41)20-9-23-18(8-21(20)31)10-38(30(44)37-11-19(12-37)29(42)43)13-24-26(17-6-7-17)32-14-40(23)24/h3-5,8-9,14-17,19H,6-7,10-13H2,1-2H3,(H,42,43)(H,34,35,41).
What are the key properties of 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid?
1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 599.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-8-fluoro-9-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-5-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 139309922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).