(5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine

C21H21ClF3N3O — CID 158829091

About (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine

(5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 158829091) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

• Compound Name: (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
• PubChem CID: 158829091
• Molecular Formula: C21H21ClF3N3O
• Molecular Weight: 423.87 g/mol
• Exact Mass: 423.13
• IUPAC Name: (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
• SMILES: C[C@]1(c2cc(C[C@@H]3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COCC1(F)F
• InChI: InChI=1S/C21H21ClF3N3O/c1-20(21(24,25)11-29-10-18(26)28-20)16-7-12(2-5-17(16)23)6-13-3-4-14-8-15(22)9-27-19(13)14/h2,5,7-9,13H,3-4,6,10-11H2,1H3,(H2,26,28)/t13-,20+/m0/s1
• InChIKey: IWUYNSOTLTZKPG-RNODOKPDSA-N
• XLogP: 4.38
• TPSA: 60.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.87
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?

The IUPAC name of (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (CID 158829091) is (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

What is the SMILES notation for (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?

The canonical SMILES for (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is C[C@]1(c2cc(C[C@@H]3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COCC1(F)F.

What is the InChIKey of (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?

The InChIKey is IWUYNSOTLTZKPG-RNODOKPDSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-20(21(24,25)11-29-10-18(26)28-20)16-7-12(2-5-17(16)23)6-13-3-4-14-8-15(22)9-27-19(13)14/h2,5,7-9,13H,3-4,6,10-11H2,1H3,(H2,26,28)/t13-,20+/m0/s1.

What are the key properties of (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?

(5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 423.87 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 158829091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).