(2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

C21H23F2N5O4 — CID 146267198

About (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (PubChem CID 146267198) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146267198
• Molecular Formula: C21H23F2N5O4
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.17
• IUPAC Name: (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(N2C(=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(N3CCC[C@H]3C(N)=O)ccc1-2
• InChI: InChI=1S/C21H23F2N5O4/c1-11-19(28-15(17(22)23)10-32-21(28)30)25-20-13-5-4-12(9-16(13)31-8-7-26(11)20)27-6-2-3-14(27)18(24)29/h4-5,9,14-15,17H,2-3,6-8,10H2,1H3,(H2,24,29)/t14-,15-/m0/s1
• InChIKey: QQOVKNXFAQIQDD-GJZGRUSLSA-N
• XLogP: 2.30
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (CID 146267198) is (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is Cc1c(N2C(=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(N3CCC[C@H]3C(N)=O)ccc1-2.

What is the InChIKey of (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The InChIKey is QQOVKNXFAQIQDD-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-11-19(28-15(17(22)23)10-32-21(28)30)25-20-13-5-4-12(9-16(13)31-8-7-26(11)20)27-6-2-3-14(27)18(24)29/h4-5,9,14-15,17H,2-3,6-8,10H2,1H3,(H2,24,29)/t14-,15-/m0/s1.

What are the key properties of (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146267198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).