(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C16H23ClN6O — CID 118792438

IUPAC(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCCc1nc(Cl)c(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1
InChIInChI=1S/C16H23ClN6O/c1-2-3-4-15-19-12(16(17)20-15)8-22-6-5-13-14(9-22)24-10-11-7-18-21-23(11)13/h7,13-14H,2-6,8-10H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyKRXLGGZOWSZIRC-KBPBESRZSA-N
MW350.85 g/mol
LogP2.34
Rot. Bonds5

About (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118792438) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118792438
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCCc1nc(Cl)c(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1
InChIInChI=1S/C16H23ClN6O/c1-2-3-4-15-19-12(16(17)20-15)8-22-6-5-13-14(9-22)24-10-11-7-18-21-23(11)13/h7,13-14H,2-6,8-10H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyKRXLGGZOWSZIRC-KBPBESRZSA-N
XLogP2.34
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118792438) is (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCCCc1nc(Cl)c(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1.
What is the InChIKey of (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is KRXLGGZOWSZIRC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-2-3-4-15-19-12(16(17)20-15)8-22-6-5-13-14(9-22)24-10-11-7-18-21-23(11)13/h7,13-14H,2-6,8-10H2,1H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 350.85 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118792438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).