(1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C38H32FNO3P2 — CID 98161201

IUPAC(1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@@H]([C@H]3C(c4ccc(F)cc4)=NO[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32FNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2/t32-,33+,34-,36+,37-,38-/m0/s1
InChIKeyMWNYMQJXYBAJDE-NYDUCOTJSA-N
MW631.62 g/mol
LogP6.96
Rot. Bonds7

About (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 98161201) has the molecular formula C38H32FNO3P2 and a molecular weight of 631.62 g/mol. Its IUPAC name is (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID98161201
Molecular FormulaC38H32FNO3P2
Molecular Weight631.62 g/mol
Exact Mass631.18
IUPAC Name(1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@@H]([C@H]3C(c4ccc(F)cc4)=NO[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32FNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2/t32-,33+,34-,36+,37-,38-/m0/s1
InChIKeyMWNYMQJXYBAJDE-NYDUCOTJSA-N
XLogP6.96
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 98161201) is (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is O=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@@H]([C@H]3C(c4ccc(F)cc4)=NO[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is MWNYMQJXYBAJDE-NYDUCOTJSA-N. The full InChI is InChI=1S/C38H32FNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2/t32-,33+,34-,36+,37-,38-/m0/s1.
What are the key properties of (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 631.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,8S,9S)-8,9-bis(diphenylphosphoryl)-5-(4-fluorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 98161201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).