[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone

C17H25N5O — CID 98308306

IUPAC[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone
SMILESO=C([C@H]1CCCCn2nnnc21)N1CC2C[C@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C17H25N5O/c23-17(15-3-1-2-4-22-16(15)18-19-20-22)21-10-13-6-11-5-12(7-13)9-14(21)8-11/h11-15H,1-10H2/t11-,12-,13?,14?,15-/m0/s1
InChIKeyQUCASYGFSRULND-FOZYDTHFSA-N
MW315.42 g/mol
LogP1.98
Rot. Bonds1

About [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone

[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone (PubChem CID 98308306) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone.

Molecular Properties

Compound Name[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone
PubChem CID98308306
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone
SMILESO=C([C@H]1CCCCn2nnnc21)N1CC2C[C@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C17H25N5O/c23-17(15-3-1-2-4-22-16(15)18-19-20-22)21-10-13-6-11-5-12(7-13)9-14(21)8-11/h11-15H,1-10H2/t11-,12-,13?,14?,15-/m0/s1
InChIKeyQUCASYGFSRULND-FOZYDTHFSA-N
XLogP1.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone?
The IUPAC name of [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone (CID 98308306) is [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone.
What is the SMILES notation for [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone?
The canonical SMILES for [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone is O=C([C@H]1CCCCn2nnnc21)N1CC2C[C@H]3CC1C[C@H](C2)C3.
What is the InChIKey of [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone?
The InChIKey is QUCASYGFSRULND-FOZYDTHFSA-N. The full InChI is InChI=1S/C17H25N5O/c23-17(15-3-1-2-4-22-16(15)18-19-20-22)21-10-13-6-11-5-12(7-13)9-14(21)8-11/h11-15H,1-10H2/t11-,12-,13?,14?,15-/m0/s1.
What are the key properties of [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone?
[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone has a molecular weight of 315.42 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone is sourced from PubChem (CID 98308306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).