7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C31H28FN5O3 — CID 22448672

About 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22448672) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 22448672
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(N3CCC4(CC3)OCCO4)c(-c3ccccc3F)cc2N1
• InChI: InChI=1S/C31H28FN5O3/c32-25-7-2-1-6-23(25)24-17-27-28(18-29(24)36-11-8-31(9-12-36)39-14-15-40-31)34-26(19-30(38)35-27)21-4-3-5-22(16-21)37-13-10-33-20-37/h1-7,10,13,16-18,20H,8-9,11-12,14-15,19H2,(H,35,38)
• InChIKey: RKPYJQQHWXFXFO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22448672) is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(N3CCC4(CC3)OCCO4)c(-c3ccccc3F)cc2N1.

What is the InChIKey of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is RKPYJQQHWXFXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3/c32-25-7-2-1-6-23(25)24-17-27-28(18-29(24)36-11-8-31(9-12-36)39-14-15-40-31)34-26(19-30(38)35-27)21-4-3-5-22(16-21)37-13-10-33-20-37/h1-7,10,13,16-18,20H,8-9,11-12,14-15,19H2,(H,35,38).

What are the key properties of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 537.60 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-(2-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22448672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).