[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C29H37FN2O3 — CID 156740110

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCCCCc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1
InChIInChI=1S/C29H37FN2O3/c1-4-5-6-19-7-9-20(10-8-19)22-16-25-23(15-24(22)30)27(29(2,3)18-34-25)31-28(33)35-26-17-32-13-11-21(26)12-14-32/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1
InChIKeyPSIUFNWNIXHIPS-AVJYQCBHSA-N
MW480.62 g/mol
LogP6.12
Rot. Bonds6

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740110) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID156740110
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCCCCc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1
InChIInChI=1S/C29H37FN2O3/c1-4-5-6-19-7-9-20(10-8-19)22-16-25-23(15-24(22)30)27(29(2,3)18-34-25)31-28(33)35-26-17-32-13-11-21(26)12-14-32/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1
InChIKeyPSIUFNWNIXHIPS-AVJYQCBHSA-N
XLogP6.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 156740110) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CCCCc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is PSIUFNWNIXHIPS-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-4-5-6-19-7-9-20(10-8-19)22-16-25-23(15-24(22)30)27(29(2,3)18-34-25)31-28(33)35-26-17-32-13-11-21(26)12-14-32/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 480.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).