1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

C18H19F2N7O2 — CID 155480165

IUPAC1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(CC3=CC(F)=C(F)CC3)n2)CCn2nccc21
InChIInChI=1S/C18H19F2N7O2/c1-25-15-4-6-22-27(15)7-5-14(18(25)29)23-17(28)16-21-10-26(24-16)9-11-2-3-12(19)13(20)8-11/h4,6,8,10,14H,2-3,5,7,9H2,1H3,(H,23,28)/t14-/m0/s1
InChIKeySBJOGQZUGDDKOR-AWEZNQCLSA-N
MW403.39 g/mol
LogP1.51
Rot. Bonds4

About 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 155480165) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
PubChem CID155480165
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(CC3=CC(F)=C(F)CC3)n2)CCn2nccc21
InChIInChI=1S/C18H19F2N7O2/c1-25-15-4-6-22-27(15)7-5-14(18(25)29)23-17(28)16-21-10-26(24-16)9-11-2-3-12(19)13(20)8-11/h4,6,8,10,14H,2-3,5,7,9H2,1H3,(H,23,28)/t14-/m0/s1
InChIKeySBJOGQZUGDDKOR-AWEZNQCLSA-N
XLogP1.51
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (CID 155480165) is 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(CC3=CC(F)=C(F)CC3)n2)CCn2nccc21.
What is the InChIKey of 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SBJOGQZUGDDKOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c1-25-15-4-6-22-27(15)7-5-14(18(25)29)23-17(28)16-21-10-26(24-16)9-11-2-3-12(19)13(20)8-11/h4,6,8,10,14H,2-3,5,7,9H2,1H3,(H,23,28)/t14-/m0/s1.
What are the key properties of 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155480165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).