2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one

C29H28ClFN2O — CID 91172739

IUPAC2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(F)cc1)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3Cl)cc3c1N2CC3
InChIInChI=1S/C29H28ClFN2O/c1-2-26(29(34)18-7-9-21(31)10-8-18)32-13-12-27-24(17-32)23-16-20(22-5-3-4-6-25(22)30)15-19-11-14-33(27)28(19)23/h3-10,15-16,24,26-27H,2,11-14,17H2,1H3/t24-,26?,27-/m1/s1
InChIKeyPATJCRXWNKEFPN-FXQIWMCUSA-N
MW475.01 g/mol
LogP6.34
Rot. Bonds5

About 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one

2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 91172739) has the molecular formula C29H28ClFN2O and a molecular weight of 475.01 g/mol. Its IUPAC name is 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID91172739
Molecular FormulaC29H28ClFN2O
Molecular Weight475.01 g/mol
Exact Mass474.19
IUPAC Name2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(F)cc1)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3Cl)cc3c1N2CC3
InChIInChI=1S/C29H28ClFN2O/c1-2-26(29(34)18-7-9-21(31)10-8-18)32-13-12-27-24(17-32)23-16-20(22-5-3-4-6-25(22)30)15-19-11-14-33(27)28(19)23/h3-10,15-16,24,26-27H,2,11-14,17H2,1H3/t24-,26?,27-/m1/s1
InChIKeyPATJCRXWNKEFPN-FXQIWMCUSA-N
XLogP6.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one (CID 91172739) is 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one is CCC(C(=O)c1ccc(F)cc1)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3Cl)cc3c1N2CC3.
What is the InChIKey of 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is PATJCRXWNKEFPN-FXQIWMCUSA-N. The full InChI is InChI=1S/C29H28ClFN2O/c1-2-26(29(34)18-7-9-21(31)10-8-18)32-13-12-27-24(17-32)23-16-20(22-5-3-4-6-25(22)30)15-19-11-14-33(27)28(19)23/h3-10,15-16,24,26-27H,2,11-14,17H2,1H3/t24-,26?,27-/m1/s1.
What are the key properties of 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?
2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 475.01 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,7R)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 91172739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).