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

C30H24F4N6O2 — CID 20760215

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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)c(F)c1
InChIInChI=1S/C30H24F4N6O2/c1-38(2)16-18-6-3-4-7-20(18)17-9-11-24(23(31)14-17)39-13-5-8-21-26(29(39)41)40(36-27(21)30(32,33)34)19-10-12-25-22(15-19)28(35)37-42-25/h3-12,14-15H,13,16H2,1-2H3,(H2,35,37)
InChIKeyMZRBGTNVLDWXCY-UHFFFAOYSA-N
MW576.55 g/mol
LogP6.16
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one (PubChem CID 20760215) has the molecular formula C30H24F4N6O2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one
PubChem CID20760215
Molecular FormulaC30H24F4N6O2
Molecular Weight576.55 g/mol
Exact Mass576.19
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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)c(F)c1
InChIInChI=1S/C30H24F4N6O2/c1-38(2)16-18-6-3-4-7-20(18)17-9-11-24(23(31)14-17)39-13-5-8-21-26(29(39)41)40(36-27(21)30(32,33)34)19-10-12-25-22(15-19)28(35)37-42-25/h3-12,14-15H,13,16H2,1-2H3,(H2,35,37)
InChIKeyMZRBGTNVLDWXCY-UHFFFAOYSA-N
XLogP6.16
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-2-fluorophenyl]-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]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one (CID 20760215) is 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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]-2-fluorophenyl]-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]-2-fluorophenyl]-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)c(F)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one?
The InChIKey is MZRBGTNVLDWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N6O2/c1-38(2)16-18-6-3-4-7-20(18)17-9-11-24(23(31)14-17)39-13-5-8-21-26(29(39)41)40(36-27(21)30(32,33)34)19-10-12-25-22(15-19)28(35)37-42-25/h3-12,14-15H,13,16H2,1-2H3,(H2,35,37).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one?
1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one has a molecular weight of 576.55 g/mol, XLogP of 6.16, 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]-2-fluorophenyl]-3-(trifluoromethyl)-6H-pyrazolo[5,4-c]azepin-8-one is sourced from PubChem (CID 20760215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).