10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C23H25FN10O — CID 134573825

About 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 134573825) has the molecular formula C23H25FN10O and a molecular weight of 476.52 g/mol. Its IUPAC name is 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 134573825
• Molecular Formula: C23H25FN10O
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.22
• IUPAC Name: 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: CC#Cc1nc2c3cnn(CCN4CCN(c5cc6c(cc5F)ONC6C)CC4)c3nc(N)n2n1
• InChI: InChI=1S/C23H25FN10O/c1-3-4-20-27-22-16-13-26-33(21(16)28-23(25)34(22)29-20)10-7-31-5-8-32(9-6-31)18-11-15-14(2)30-35-19(15)12-17(18)24/h11-14,30H,5-10H2,1-2H3,(H2,25,28)
• InChIKey: ROPLMTHQZQLSQD-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 134573825) is 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is CC#Cc1nc2c3cnn(CCN4CCN(c5cc6c(cc5F)ONC6C)CC4)c3nc(N)n2n1.

What is the InChIKey of 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is ROPLMTHQZQLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN10O/c1-3-4-20-27-22-16-13-26-33(21(16)28-23(25)34(22)29-20)10-7-31-5-8-32(9-6-31)18-11-15-14(2)30-35-19(15)12-17(18)24/h11-14,30H,5-10H2,1-2H3,(H2,25,28).

What are the key properties of 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 476.52 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 134573825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).