tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid

C21H24F2N2O3 — CID 67115872

IUPACtert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C21H24F2N2O3/c1-21(2,3)25(20(27)28)19-13(12-6-4-8-15(22)17(12)23)9-10-16(26)18-14(19)7-5-11-24-18/h4-8,11,13,16,19,26H,9-10H2,1-3H3,(H,27,28)/t13-,16-,19-/m0/s1
InChIKeyBTJSIFHGVOGOHJ-AXHNFQJDSA-N
MW390.43 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid

tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid (PubChem CID 67115872) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
PubChem CID67115872
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Nametert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C21H24F2N2O3/c1-21(2,3)25(20(27)28)19-13(12-6-4-8-15(22)17(12)23)9-10-16(26)18-14(19)7-5-11-24-18/h4-8,11,13,16,19,26H,9-10H2,1-3H3,(H,27,28)/t13-,16-,19-/m0/s1
InChIKeyBTJSIFHGVOGOHJ-AXHNFQJDSA-N
XLogP4.79
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(5S,6R,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67116301
[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
CID 67115949
[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
CID 67115827
[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
CID 67115825
tert-butyl N-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
CID 58467988
tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67437334
6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 66810915
(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 58468013
2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid
CID 76795213
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid
CID 66938912
1-[(5S,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
CID 158660838
1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
CID 158660839

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
The IUPAC name of tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid (CID 67115872) is tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
The InChIKey is BTJSIFHGVOGOHJ-AXHNFQJDSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-21(2,3)25(20(27)28)19-13(12-6-4-8-15(22)17(12)23)9-10-16(26)18-14(19)7-5-11-24-18/h4-8,11,13,16,19,26H,9-10H2,1-3H3,(H,27,28)/t13-,16-,19-/m0/s1.
What are the key properties of tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid has a molecular weight of 390.43 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid is sourced from PubChem (CID 67115872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).