2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide

C13H20F3N3O2 — CID 71018914

IUPAC2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
SMILESNC(=O)C1CCCC2CCN(CCC(F)(F)F)C(=O)NC21
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)5-7-19-6-4-8-2-1-3-9(11(17)20)10(8)18-12(19)21/h8-10H,1-7H2,(H2,17,20)(H,18,21)
InChIKeyPGVSMDVWQYVKSL-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.62
Rot. Bonds3

About 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide

2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide (PubChem CID 71018914) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide.

Molecular Properties

Compound Name2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
PubChem CID71018914
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide
SMILESNC(=O)C1CCCC2CCN(CCC(F)(F)F)C(=O)NC21
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)5-7-19-6-4-8-2-1-3-9(11(17)20)10(8)18-12(19)21/h8-10H,1-7H2,(H2,17,20)(H,18,21)
InChIKeyPGVSMDVWQYVKSL-UHFFFAOYSA-N
XLogP1.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The IUPAC name of 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide (CID 71018914) is 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide.
What is the SMILES notation for 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The canonical SMILES for 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide is NC(=O)C1CCCC2CCN(CCC(F)(F)F)C(=O)NC21.
What is the InChIKey of 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
The InChIKey is PGVSMDVWQYVKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c14-13(15,16)5-7-19-6-4-8-2-1-3-9(11(17)20)10(8)18-12(19)21/h8-10H,1-7H2,(H2,17,20)(H,18,21).
What are the key properties of 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide?
2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(3,3,3-trifluoropropyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-9-carboxamide is sourced from PubChem (CID 71018914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).