(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C18H24N4O — CID 42611023

IUPAC(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCCCCN1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3)nnn12
InChIInChI=1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-/m1/s1
InChIKeyLOGXPFRBKSFILT-NVXWUHKLSA-N
MW312.42 g/mol
LogP2.89
Rot. Bonds5

About (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 42611023) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID42611023
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCCCCN1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3)nnn12
InChIInChI=1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-/m1/s1
InChIKeyLOGXPFRBKSFILT-NVXWUHKLSA-N
XLogP2.89
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862176
(2R,6R)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862231
(2S,6S)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594147
(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594288
4-Benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67404471
4-Benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 74336706
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295555
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295561
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295563
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295769
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-2-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86296201
CID 86297179
CID 86297179

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 42611023) is (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is CCCCCN1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3)nnn12.
What is the InChIKey of (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is LOGXPFRBKSFILT-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-/m1/s1.
What are the key properties of (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 312.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 42611023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).