2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

C16H16F3N3O — CID 45484682

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(C(F)(F)F)cc1)CCNCC2
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-11(2-4-13)10-22-15(23)9-12-5-7-20-8-6-14(12)21-22/h1-4,9,20H,5-8,10H2
InChIKeyFPEAGSCDLAMAGS-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.00
Rot. Bonds2

About 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (PubChem CID 45484682) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
PubChem CID45484682
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(C(F)(F)F)cc1)CCNCC2
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-11(2-4-13)10-22-15(23)9-12-5-7-20-8-6-14(12)21-22/h1-4,9,20H,5-8,10H2
InChIKeyFPEAGSCDLAMAGS-UHFFFAOYSA-N
XLogP2.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (CID 45484682) is 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is O=c1cc2c(nn1Cc1ccc(C(F)(F)F)cc1)CCNCC2.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The InChIKey is FPEAGSCDLAMAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-11(2-4-13)10-22-15(23)9-12-5-7-20-8-6-14(12)21-22/h1-4,9,20H,5-8,10H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one has a molecular weight of 323.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is sourced from PubChem (CID 45484682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).