[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid

C21H25F2N3O2 — CID 67115949

IUPAC[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@H](N)CC[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C21H25F2N3O2/c1-21(2,3)26(20(27)28)19-13(12-6-4-8-15(22)17(12)23)9-10-16(24)18-14(19)7-5-11-25-18/h4-8,11,13,16,19H,9-10,24H2,1-3H3,(H,27,28)/t13-,16-,19+/m1/s1
InChIKeyXISFVLOSZWXXGS-NRXGSXMXSA-N
MW389.45 g/mol
LogP4.76
Rot. Bonds2

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

[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid (PubChem CID 67115949) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
PubChem CID67115949
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@H](N)CC[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C21H25F2N3O2/c1-21(2,3)26(20(27)28)19-13(12-6-4-8-15(22)17(12)23)9-10-16(24)18-14(19)7-5-11-25-18/h4-8,11,13,16,19H,9-10,24H2,1-3H3,(H,27,28)/t13-,16-,19+/m1/s1
InChIKeyXISFVLOSZWXXGS-NRXGSXMXSA-N
XLogP4.76
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid?
The IUPAC name of [(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) is [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@H](N)CC[C@@H]1c1cccc(F)c1F.
What is the InChIKey of [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid?
The InChIKey is XISFVLOSZWXXGS-NRXGSXMXSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-21(2,3)26(20(27)28)19-13(12-6-4-8-15(22)17(12)23)9-10-16(24)18-14(19)7-5-11-25-18/h4-8,11,13,16,19H,9-10,24H2,1-3H3,(H,27,28)/t13-,16-,19+/m1/s1.
What are the key properties of [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid?
[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid has a molecular weight of 389.45 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67115949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).