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

C21H24F2N2O3 — CID 58468018

IUPACtert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C21H24F2N2O3/c1-21(2,3)28-20(27)25-18-13(12-6-4-8-15(22)17(12)23)9-10-16(26)19-14(18)7-5-11-24-19/h4-8,11,13,16,18,26H,9-10H2,1-3H3,(H,25,27)/t13-,16-,18-/m0/s1
InChIKeyYNIAAQHUSABKJA-OWQGQXMQSA-N
MW390.43 g/mol
LogP4.54
Rot. Bonds2

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

tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate (PubChem CID 58468018) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
PubChem CID58468018
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Nametert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C21H24F2N2O3/c1-21(2,3)28-20(27)25-18-13(12-6-4-8-15(22)17(12)23)9-10-16(26)19-14(18)7-5-11-24-19/h4-8,11,13,16,18,26H,9-10H2,1-3H3,(H,25,27)/t13-,16-,18-/m0/s1
InChIKeyYNIAAQHUSABKJA-OWQGQXMQSA-N
XLogP4.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate (CID 58468018) is tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate?
The InChIKey is YNIAAQHUSABKJA-OWQGQXMQSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-21(2,3)28-20(27)25-18-13(12-6-4-8-15(22)17(12)23)9-10-16(26)19-14(18)7-5-11-24-19/h4-8,11,13,16,18,26H,9-10H2,1-3H3,(H,25,27)/t13-,16-,18-/m0/s1.
What are the key properties of tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate?
tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate has a molecular weight of 390.43 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate is sourced from PubChem (CID 58468018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).