(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol

C17H25N5O2 — CID 97078680

IUPAC(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
SMILESO[C@H](C[C@@H]1CCCCCN1Cc1nnnn1C1CC1)c1ccco1
InChIInChI=1S/C17H25N5O2/c23-15(16-6-4-10-24-16)11-14-5-2-1-3-9-21(14)12-17-18-19-20-22(17)13-7-8-13/h4,6,10,13-15,23H,1-3,5,7-9,11-12H2/t14-,15+/m0/s1
InChIKeyPYZCKVAMJUIWTF-LSDHHAIUSA-N
MW331.42 g/mol
LogP2.47
Rot. Bonds6

About (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol

(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol (PubChem CID 97078680) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
PubChem CID97078680
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
SMILESO[C@H](C[C@@H]1CCCCCN1Cc1nnnn1C1CC1)c1ccco1
InChIInChI=1S/C17H25N5O2/c23-15(16-6-4-10-24-16)11-14-5-2-1-3-9-21(14)12-17-18-19-20-22(17)13-7-8-13/h4,6,10,13-15,23H,1-3,5,7-9,11-12H2/t14-,15+/m0/s1
InChIKeyPYZCKVAMJUIWTF-LSDHHAIUSA-N
XLogP2.47
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
The IUPAC name of (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol (CID 97078680) is (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol.
What is the SMILES notation for (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
The canonical SMILES for (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol is O[C@H](C[C@@H]1CCCCCN1Cc1nnnn1C1CC1)c1ccco1.
What is the InChIKey of (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
The InChIKey is PYZCKVAMJUIWTF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N5O2/c23-15(16-6-4-10-24-16)11-14-5-2-1-3-9-21(14)12-17-18-19-20-22(17)13-7-8-13/h4,6,10,13-15,23H,1-3,5,7-9,11-12H2/t14-,15+/m0/s1.
What are the key properties of (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol has a molecular weight of 331.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol is sourced from PubChem (CID 97078680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).