(6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

C24H27FN6O2 — CID 135136051

IUPAC(6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCc1cc2n(n1)CC[C@H](CCCC(=O)c1nc3n(n1)CC[C@H]3c1ccccc1F)C(=O)N2C
InChIInChI=1S/C24H27FN6O2/c1-15-14-21-29(2)24(33)16(10-12-30(21)27-15)6-5-9-20(32)22-26-23-18(11-13-31(23)28-22)17-7-3-4-8-19(17)25/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyMWJODHBKZNLWCP-WMZOPIPTSA-N
MW450.52 g/mol
LogP3.49
Rot. Bonds6

About (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

(6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 135136051) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name(6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID135136051
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name(6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCc1cc2n(n1)CC[C@H](CCCC(=O)c1nc3n(n1)CC[C@H]3c1ccccc1F)C(=O)N2C
InChIInChI=1S/C24H27FN6O2/c1-15-14-21-29(2)24(33)16(10-12-30(21)27-15)6-5-9-20(32)22-26-23-18(11-13-31(23)28-22)17-7-3-4-8-19(17)25/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyMWJODHBKZNLWCP-WMZOPIPTSA-N
XLogP3.49
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (CID 135136051) is (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is Cc1cc2n(n1)CC[C@H](CCCC(=O)c1nc3n(n1)CC[C@H]3c1ccccc1F)C(=O)N2C.
What is the InChIKey of (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is MWJODHBKZNLWCP-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-15-14-21-29(2)24(33)16(10-12-30(21)27-15)6-5-9-20(32)22-26-23-18(11-13-31(23)28-22)17-7-3-4-8-19(17)25/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
(6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 450.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-[(7S)-7-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-4-oxobutyl]-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 135136051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).