(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene

C30H24FNO — CID 166445954

IUPAC(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene
SMILESFc1ccc2c(c1)[C@H]1[C@@H](CO2)[C@H](c2ccccc2)c2cccc3c2N1[C@H](c1ccccc1)C3
InChIInChI=1S/C30H24FNO/c31-22-14-15-27-24(17-22)30-25(18-33-27)28(20-10-5-2-6-11-20)23-13-7-12-21-16-26(32(30)29(21)23)19-8-3-1-4-9-19/h1-15,17,25-26,28,30H,16,18H2/t25-,26-,28+,30-/m0/s1
InChIKeyQMJIUSZGQXUANU-UAUQNLOISA-N
MW433.53 g/mol
LogP6.82
Rot. Bonds2

About (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene

(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene (PubChem CID 166445954) has the molecular formula C30H24FNO and a molecular weight of 433.53 g/mol. Its IUPAC name is (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene.

Molecular Properties

Compound Name(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene
PubChem CID166445954
Molecular FormulaC30H24FNO
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene
SMILESFc1ccc2c(c1)[C@H]1[C@@H](CO2)[C@H](c2ccccc2)c2cccc3c2N1[C@H](c1ccccc1)C3
InChIInChI=1S/C30H24FNO/c31-22-14-15-27-24(17-22)30-25(18-33-27)28(20-10-5-2-6-11-20)23-13-7-12-21-16-26(32(30)29(21)23)19-8-3-1-4-9-19/h1-15,17,25-26,28,30H,16,18H2/t25-,26-,28+,30-/m0/s1
InChIKeyQMJIUSZGQXUANU-UAUQNLOISA-N
XLogP6.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene?
The IUPAC name of (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene (CID 166445954) is (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene.
What is the SMILES notation for (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene?
The canonical SMILES for (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene is Fc1ccc2c(c1)[C@H]1[C@@H](CO2)[C@H](c2ccccc2)c2cccc3c2N1[C@H](c1ccccc1)C3.
What is the InChIKey of (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene?
The InChIKey is QMJIUSZGQXUANU-UAUQNLOISA-N. The full InChI is InChI=1S/C30H24FNO/c31-22-14-15-27-24(17-22)30-25(18-33-27)28(20-10-5-2-6-11-20)23-13-7-12-21-16-26(32(30)29(21)23)19-8-3-1-4-9-19/h1-15,17,25-26,28,30H,16,18H2/t25-,26-,28+,30-/m0/s1.
What are the key properties of (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene?
(2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene has a molecular weight of 433.53 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,12R,19S)-5-fluoro-12,19-diphenyl-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3(8),4,6,13,15,17(20)-hexaene is sourced from PubChem (CID 166445954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).