1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one

C30H25F3N6O2 — CID 20760216

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one
SMILESCN(C)Cc1ccccc1-c1ccc(N2CC=Cc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIInChI=1S/C30H25F3N6O2/c1-37(2)17-19-6-3-4-7-22(19)18-9-11-20(12-10-18)38-15-5-8-23-26(29(38)40)39(35-27(23)30(31,32)33)21-13-14-25-24(16-21)28(34)36-41-25/h3-14,16H,15,17H2,1-2H3,(H2,34,36)
InChIKeyKCFMODQXICCLMX-UHFFFAOYSA-N
MW558.56 g/mol
LogP6.02
Rot. Bonds5

About 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one

1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one (PubChem CID 20760216) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one
PubChem CID20760216
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one
SMILESCN(C)Cc1ccccc1-c1ccc(N2CC=Cc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIInChI=1S/C30H25F3N6O2/c1-37(2)17-19-6-3-4-7-22(19)18-9-11-20(12-10-18)38-15-5-8-23-26(29(38)40)39(35-27(23)30(31,32)33)21-13-14-25-24(16-21)28(34)36-41-25/h3-14,16H,15,17H2,1-2H3,(H2,34,36)
InChIKeyKCFMODQXICCLMX-UHFFFAOYSA-N
XLogP6.02
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one (CID 20760216) is 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one is CN(C)Cc1ccccc1-c1ccc(N2CC=Cc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one?
The InChIKey is KCFMODQXICCLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-37(2)17-19-6-3-4-7-22(19)18-9-11-20(12-10-18)38-15-5-8-23-26(29(38)40)39(35-27(23)30(31,32)33)21-13-14-25-24(16-21)28(34)36-41-25/h3-14,16H,15,17H2,1-2H3,(H2,34,36).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one?
1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one has a molecular weight of 558.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one is sourced from PubChem (CID 20760216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).