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

C30H26F4N6O2 — CID 22087006

About 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-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)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one (PubChem CID 22087006) has the molecular formula C30H26F4N6O2 and a molecular weight of 578.57 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
• PubChem CID: 22087006
• Molecular Formula: C30H26F4N6O2
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.21
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
• SMILES: CN(C)Cc1ccccc1-c1ccc(N2CCCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
• InChI: InChI=1S/C30H26F4N6O2/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/h3-4,6-7,9-12,14-15H,5,8,13,16H2,1-2H3,(H2,35,37)
• InChIKey: SFHOYYLXQXCOQP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-5,6-dihydro-4H-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)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one (CID 22087006) is 1-(3-amino-1,2-benzoxazol-5-yl)-7-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-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)-5,6-dihydro-4H-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)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one is CN(C)Cc1ccccc1-c1ccc(N2CCCc3c(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)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?

The InChIKey is SFHOYYLXQXCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O2/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/h3-4,6-7,9-12,14-15H,5,8,13,16H2,1-2H3,(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)-5,6-dihydro-4H-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)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one has a molecular weight of 578.57 g/mol, XLogP of 6.08, 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)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one is sourced from PubChem (CID 22087006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).