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

C28H34ClFN2O4 — CID 156740365

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC(C)Oc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1Cl
InChIInChI=1S/C28H34ClFN2O4/c1-16(2)35-23-6-5-18(11-21(23)29)19-13-24-20(12-22(19)30)26(28(3,4)15-34-24)31-27(33)36-25-14-32-9-7-17(25)8-10-32/h5-6,11-13,16-17,25-26H,7-10,14-15H2,1-4H3,(H,31,33)/t25-,26?/m1/s1
InChIKeyWEEYCSHFYNISNQ-DCWQJPKNSA-N
MW517.04 g/mol
LogP6.21
Rot. Bonds5

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740365) has the molecular formula C28H34ClFN2O4 and a molecular weight of 517.04 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID156740365
Molecular FormulaC28H34ClFN2O4
Molecular Weight517.04 g/mol
Exact Mass516.22
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC(C)Oc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1Cl
InChIInChI=1S/C28H34ClFN2O4/c1-16(2)35-23-6-5-18(11-21(23)29)19-13-24-20(12-22(19)30)26(28(3,4)15-34-24)31-27(33)36-25-14-32-9-7-17(25)8-10-32/h5-6,11-13,16-17,25-26H,7-10,14-15H2,1-4H3,(H,31,33)/t25-,26?/m1/s1
InChIKeyWEEYCSHFYNISNQ-DCWQJPKNSA-N
XLogP6.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.04
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175822226
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate
CID 156740399
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830500
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740213
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830610
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-propan-2-yloxyphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739662
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740175
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740379
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(4-propan-2-ylphenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830461
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740135
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830473
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 156740365) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-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-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CC(C)Oc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1Cl.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is WEEYCSHFYNISNQ-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H34ClFN2O4/c1-16(2)35-23-6-5-18(11-21(23)29)19-13-24-20(12-22(19)30)26(28(3,4)15-34-24)31-27(33)36-25-14-32-9-7-17(25)8-10-32/h5-6,11-13,16-17,25-26H,7-10,14-15H2,1-4H3,(H,31,33)/t25-,26?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 517.04 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).