(3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C22H31FN4O3 — CID 163292714

About (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163292714) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 163292714
• Molecular Formula: C22H31FN4O3
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.24
• IUPAC Name: (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
• SMILES: CC[C@H](C)[C@H]1C(=O)Nc2cc(F)ccc2CN1C(=O)NC1CCN(C2COC2)CC1
• InChI: InChI=1S/C22H31FN4O3/c1-3-14(2)20-21(28)25-19-10-16(23)5-4-15(19)11-27(20)22(29)24-17-6-8-26(9-7-17)18-12-30-13-18/h4-5,10,14,17-18,20H,3,6-9,11-13H2,1-2H3,(H,24,29)(H,25,28)/t14-,20-/m0/s1
• InChIKey: OTSIWRKNGQVUQX-XOBRGWDASA-N
• XLogP: 2.57
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163292714) is (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC[C@H](C)[C@H]1C(=O)Nc2cc(F)ccc2CN1C(=O)NC1CCN(C2COC2)CC1.

What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is OTSIWRKNGQVUQX-XOBRGWDASA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-3-14(2)20-21(28)25-19-10-16(23)5-4-15(19)11-27(20)22(29)24-17-6-8-26(9-7-17)18-12-30-13-18/h4-5,10,14,17-18,20H,3,6-9,11-13H2,1-2H3,(H,24,29)(H,25,28)/t14-,20-/m0/s1.

What are the key properties of (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

(3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-butan-2-yl]-8-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163292714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).