[(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate

C21H20ClF2NO3 — CID 70907433

IUPAC[(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate
SMILESNC(=O)O[C@@H]1CCC2(Cc3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C21H20ClF2NO3/c22-14-3-1-12(2-4-14)10-21-8-7-15(28-20(25)26)9-13(21)11-27-19-17(24)6-5-16(23)18(19)21/h1-6,13,15H,7-11H2,(H2,25,26)/t13-,15-,21?/m1/s1
InChIKeyFIILWDXJRBWWJN-ZRNDULBVSA-N
MW407.84 g/mol
LogP4.76
Rot. Bonds3

About [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate

[(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate (PubChem CID 70907433) has the molecular formula C21H20ClF2NO3 and a molecular weight of 407.84 g/mol. Its IUPAC name is [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate.

Molecular Properties

Compound Name[(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate
PubChem CID70907433
Molecular FormulaC21H20ClF2NO3
Molecular Weight407.84 g/mol
Exact Mass407.11
IUPAC Name[(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate
SMILESNC(=O)O[C@@H]1CCC2(Cc3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C21H20ClF2NO3/c22-14-3-1-12(2-4-14)10-21-8-7-15(28-20(25)26)9-13(21)11-27-19-17(24)6-5-16(23)18(19)21/h1-6,13,15H,7-11H2,(H2,25,26)/t13-,15-,21?/m1/s1
InChIKeyFIILWDXJRBWWJN-ZRNDULBVSA-N
XLogP4.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate?
The IUPAC name of [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate (CID 70907433) is [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate.
What is the SMILES notation for [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate?
The canonical SMILES for [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate is NC(=O)O[C@@H]1CCC2(Cc3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate?
The InChIKey is FIILWDXJRBWWJN-ZRNDULBVSA-N. The full InChI is InChI=1S/C21H20ClF2NO3/c22-14-3-1-12(2-4-14)10-21-8-7-15(28-20(25)26)9-13(21)11-27-19-17(24)6-5-16(23)18(19)21/h1-6,13,15H,7-11H2,(H2,25,26)/t13-,15-,21?/m1/s1.
What are the key properties of [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate?
[(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate has a molecular weight of 407.84 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,8R)-10a-[(4-chlorophenyl)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] carbamate is sourced from PubChem (CID 70907433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).