ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate

C28H29FN4O2 — CID 59706828

IUPACethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3ncncc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C28H29FN4O2/c1-2-35-28(34)33-23-9-10-24-20(13-23)14-27-26(16-30-17-32-27)25(24)11-8-22-7-6-19(15-31-22)18-4-3-5-21(29)12-18/h3-8,11-12,15-17,20,23-25H,2,9-10,13-14H2,1H3,(H,33,34)/b11-8+/t20-,23+,24+,25-/m0/s1
InChIKeyCINRMDKGWLQSGZ-QIQFPOPXSA-N
MW472.56 g/mol
LogP5.56
Rot. Bonds5

About ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate

ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate (PubChem CID 59706828) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate
PubChem CID59706828
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Nameethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3ncncc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C28H29FN4O2/c1-2-35-28(34)33-23-9-10-24-20(13-23)14-27-26(16-30-17-32-27)25(24)11-8-22-7-6-19(15-31-22)18-4-3-5-21(29)12-18/h3-8,11-12,15-17,20,23-25H,2,9-10,13-14H2,1H3,(H,33,34)/b11-8+/t20-,23+,24+,25-/m0/s1
InChIKeyCINRMDKGWLQSGZ-QIQFPOPXSA-N
XLogP5.56
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate?
The IUPAC name of ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate (CID 59706828) is ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate.
What is the SMILES notation for ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate?
The canonical SMILES for ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3ncncc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate?
The InChIKey is CINRMDKGWLQSGZ-QIQFPOPXSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-2-35-28(34)33-23-9-10-24-20(13-23)14-27-26(16-30-17-32-27)25(24)11-8-22-7-6-19(15-31-22)18-4-3-5-21(29)12-18/h3-8,11-12,15-17,20,23-25H,2,9-10,13-14H2,1H3,(H,33,34)/b11-8+/t20-,23+,24+,25-/m0/s1.
What are the key properties of ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate?
ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate has a molecular weight of 472.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate is sourced from PubChem (CID 59706828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).