N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide

C29H31FN6O3 — CID 23961676

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 23961676) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
• PubChem CID: 23961676
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
• SMILES: O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2cccnc2)CC1)c1cccc(F)c1
• InChI: InChI=1S/C29H31FN6O3/c30-24-6-1-4-21(18-24)27(37)33-25-19-22(28(38)35-12-3-10-31-11-13-35)7-8-26(25)34-14-16-36(17-15-34)29(39)23-5-2-9-32-20-23/h1-2,4-9,18-20,31H,3,10-17H2,(H,33,37)
• InChIKey: RNPOULBMIOGATK-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?

The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide (CID 23961676) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide.

What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?

The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2cccnc2)CC1)c1cccc(F)c1.

What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?

The InChIKey is RNPOULBMIOGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c30-24-6-1-4-21(18-24)27(37)33-25-19-22(28(38)35-12-3-10-31-11-13-35)7-8-26(25)34-14-16-36(17-15-34)29(39)23-5-2-9-32-20-23/h1-2,4-9,18-20,31H,3,10-17H2,(H,33,37).

What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 530.60 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 23961676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).