(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone

C25H23FN4O — CID 135961238

IUPAC(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(F)cc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H23FN4O/c1-25(2)13-30(24(31)14-6-8-16(26)9-7-14)21-10-18-17-5-3-4-15-12-27-29-22(15)23(17)28-20(18)11-19(21)25/h6-12,28H,3-5,13H2,1-2H3,(H,27,29)
InChIKeyQDUPBZJMHPCGLJ-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.12
Rot. Bonds1

About (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone

(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone (PubChem CID 135961238) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone
PubChem CID135961238
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(F)cc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H23FN4O/c1-25(2)13-30(24(31)14-6-8-16(26)9-7-14)21-10-18-17-5-3-4-15-12-27-29-22(15)23(17)28-20(18)11-19(21)25/h6-12,28H,3-5,13H2,1-2H3,(H,27,29)
InChIKeyQDUPBZJMHPCGLJ-UHFFFAOYSA-N
XLogP5.12
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone (CID 135961238) is (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone is CC1(C)CN(C(=O)c2ccc(F)cc2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone?
The InChIKey is QDUPBZJMHPCGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-25(2)13-30(24(31)14-6-8-16(26)9-7-14)21-10-18-17-5-3-4-15-12-27-29-22(15)23(17)28-20(18)11-19(21)25/h6-12,28H,3-5,13H2,1-2H3,(H,27,29).
What are the key properties of (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone?
(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone has a molecular weight of 414.48 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 135961238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).