[(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate

C28H29FN3O4P — CID 154977745

IUPAC[(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate
SMILESC=C(P)C1=C(/C=C\C)C([C@@H]2CN(C(C)C)C(=O)C3=C=C(OC=O)C(=O)C=NN32)c2cccc(F)c2CC1
InChIInChI=1S/C28H29FN3O4P/c1-5-7-20-18(17(4)37)10-11-19-21(8-6-9-22(19)29)27(20)24-14-31(16(2)3)28(35)23-12-26(36-15-33)25(34)13-30-32(23)24/h5-9,13,15-16,24,27H,4,10-11,14,37H2,1-3H3/b7-5-/t24-,27?/m0/s1
InChIKeyPIFSGGQBFZWKEG-ONNOQHGYSA-N
MW521.53 g/mol
LogP4.15
Rot. Bonds6

About [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate

[(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate (PubChem CID 154977745) has the molecular formula C28H29FN3O4P and a molecular weight of 521.53 g/mol. Its IUPAC name is [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate.

Molecular Properties

Compound Name[(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate
PubChem CID154977745
Molecular FormulaC28H29FN3O4P
Molecular Weight521.53 g/mol
Exact Mass521.19
IUPAC Name[(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate
SMILESC=C(P)C1=C(/C=C\C)C([C@@H]2CN(C(C)C)C(=O)C3=C=C(OC=O)C(=O)C=NN32)c2cccc(F)c2CC1
InChIInChI=1S/C28H29FN3O4P/c1-5-7-20-18(17(4)37)10-11-19-21(8-6-9-22(19)29)27(20)24-14-31(16(2)3)28(35)23-12-26(36-15-33)25(34)13-30-32(23)24/h5-9,13,15-16,24,27H,4,10-11,14,37H2,1-3H3/b7-5-/t24-,27?/m0/s1
InChIKeyPIFSGGQBFZWKEG-ONNOQHGYSA-N
XLogP4.15
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate?
The IUPAC name of [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate (CID 154977745) is [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate.
What is the SMILES notation for [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate?
The canonical SMILES for [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate is C=C(P)C1=C(/C=C\C)C([C@@H]2CN(C(C)C)C(=O)C3=C=C(OC=O)C(=O)C=NN32)c2cccc(F)c2CC1.
What is the InChIKey of [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate?
The InChIKey is PIFSGGQBFZWKEG-ONNOQHGYSA-N. The full InChI is InChI=1S/C28H29FN3O4P/c1-5-7-20-18(17(4)37)10-11-19-21(8-6-9-22(19)29)27(20)24-14-31(16(2)3)28(35)23-12-26(36-15-33)25(34)13-30-32(23)24/h5-9,13,15-16,24,27H,4,10-11,14,37H2,1-3H3/b7-5-/t24-,27?/m0/s1.
What are the key properties of [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate?
[(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate has a molecular weight of 521.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R)-11-[1-fluoro-7-(1-phosphanylethenyl)-6-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4,8-dioxo-9-propan-2-yl-1,2,9-triazabicyclo[5.4.0]undeca-2,5,6-trien-5-yl] formate is sourced from PubChem (CID 154977745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).