3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C25H25FN4O2 — CID 6883971

IUPAC3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCCCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C25H25FN4O2/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-27-30-24(31)23-22(29-25(30)32)20-15-19(26)12-13-21(20)28-23/h5,7-10,12-16,28H,2-4,6,11H2,1H3,(H,29,32)/b18-14-,27-16+
InChIKeyVPINXZQWBLHRBQ-DPVRZMGRSA-N
MW432.50 g/mol
LogP5.20
Rot. Bonds8

About 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 6883971) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID6883971
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCCCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C25H25FN4O2/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-27-30-24(31)23-22(29-25(30)32)20-15-19(26)12-13-21(20)28-23/h5,7-10,12-16,28H,2-4,6,11H2,1H3,(H,29,32)/b18-14-,27-16+
InChIKeyVPINXZQWBLHRBQ-DPVRZMGRSA-N
XLogP5.20
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 6883971) is 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is CCCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O.
What is the InChIKey of 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is VPINXZQWBLHRBQ-DPVRZMGRSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-27-30-24(31)23-22(29-25(30)32)20-15-19(26)12-13-21(20)28-23/h5,7-10,12-16,28H,2-4,6,11H2,1H3,(H,29,32)/b18-14-,27-16+.
What are the key properties of 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 432.50 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(2Z)-2-benzylideneoctylidene]amino]-8-fluoro-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 6883971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).