N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

C30H31F2N5O2 — CID 163646309

About N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (PubChem CID 163646309) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
• PubChem CID: 163646309
• Molecular Formula: C30H31F2N5O2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
• SMILES: O=C(NC1=Nc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(N2CCNCC2)cc1NC1CCOCC1
• InChI: InChI=1S/C30H31F2N5O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(35-27)36-30(38)25-3-2-24(37-9-7-33-8-10-37)18-28(25)34-23-5-11-39-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H,35,36,38)
• InChIKey: IIMZESIOEOYMDB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The IUPAC name of N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (CID 163646309) is N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

What is the SMILES notation for N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The canonical SMILES for N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is O=C(NC1=Nc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(N2CCNCC2)cc1NC1CCOCC1.

What is the InChIKey of N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The InChIKey is IIMZESIOEOYMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(35-27)36-30(38)25-3-2-24(37-9-7-33-8-10-37)18-28(25)34-23-5-11-39-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H,35,36,38).

What are the key properties of N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide has a molecular weight of 531.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 163646309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).