13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C26H22ClFN4O2 — CID 177152029

IUPAC13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
SMILESO=c1c2cc(N3CCC(Oc4ccccc4)C3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2
InChIInChI=1S/C26H22ClFN4O2/c27-16-8-9-19(21(28)13-16)24-25-20(26(33)32-11-4-7-22(32)29-25)14-23(30-24)31-12-10-18(15-31)34-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2
InChIKeyOVEPIKYXIVXYJI-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.85
Rot. Bonds4

About 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177152029) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

Compound Name13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
PubChem CID177152029
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
SMILESO=c1c2cc(N3CCC(Oc4ccccc4)C3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2
InChIInChI=1S/C26H22ClFN4O2/c27-16-8-9-19(21(28)13-16)24-25-20(26(33)32-11-4-7-22(32)29-25)14-23(30-24)31-12-10-18(15-31)34-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2
InChIKeyOVEPIKYXIVXYJI-UHFFFAOYSA-N
XLogP4.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177152029) is 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.
What is the SMILES notation for 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The canonical SMILES for 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is O=c1c2cc(N3CCC(Oc4ccccc4)C3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2.
What is the InChIKey of 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The InChIKey is OVEPIKYXIVXYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c27-16-8-9-19(21(28)13-16)24-25-20(26(33)32-11-4-7-22(32)29-25)14-23(30-24)31-12-10-18(15-31)34-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2.
What are the key properties of 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 476.94 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chloro-2-fluorophenyl)-11-(3-phenoxypyrrolidin-1-yl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177152029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).