4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide

C29H33FN10O3 — CID 146467458

About 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide

4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide (PubChem CID 146467458) has the molecular formula C29H33FN10O3 and a molecular weight of 588.65 g/mol. Its IUPAC name is 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide
• PubChem CID: 146467458
• Molecular Formula: C29H33FN10O3
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.27
• IUPAC Name: 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide
• SMILES: Nc1nc2c(cnn2CCN2CCN(c3ccc(C(=O)NCC4COCCN4)cc3F)CC2)c2cc(-c3ccco3)nn12
• InChI: InChI=1S/C29H33FN10O3/c30-22-14-19(28(41)33-16-20-18-42-13-5-32-20)3-4-24(22)38-9-6-37(7-10-38)8-11-39-27-21(17-34-39)25-15-23(26-2-1-12-43-26)36-40(25)29(31)35-27/h1-4,12,14-15,17,20,32H,5-11,13,16,18H2,(H2,31,35)(H,33,41)
• InChIKey: VLRKJHAKVBIDIG-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 144.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

The IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide (CID 146467458) is 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide is Nc1nc2c(cnn2CCN2CCN(c3ccc(C(=O)NCC4COCCN4)cc3F)CC2)c2cc(-c3ccco3)nn12.

What is the InChIKey of 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

The InChIKey is VLRKJHAKVBIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN10O3/c30-22-14-19(28(41)33-16-20-18-42-13-5-32-20)3-4-24(22)38-9-6-37(7-10-38)8-11-39-27-21(17-34-39)25-15-23(26-2-1-12-43-26)36-40(25)29(31)35-27/h1-4,12,14-15,17,20,32H,5-11,13,16,18H2,(H2,31,35)(H,33,41).

What are the key properties of 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide?

4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide has a molecular weight of 588.65 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide is sourced from PubChem (CID 146467458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).