(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C27H26ClN3O2 — CID 130421009

IUPAC(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCCCCOc1c2n(ccc1=O)[C@@H](C(c1ccccc1)c1ccccc1)Cn1c(Cl)cnc1-2
InChIInChI=1S/C27H26ClN3O2/c1-2-3-16-33-26-22(32)14-15-30-21(18-31-23(28)17-29-27(31)25(26)30)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21,24H,2-3,16,18H2,1H3/t21-/m1/s1
InChIKeyBCIRQLDDRVTYGT-OAQYLSRUSA-N
MW459.98 g/mol
LogP5.93
Rot. Bonds7

About (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 130421009) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID130421009
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCCCCOc1c2n(ccc1=O)[C@@H](C(c1ccccc1)c1ccccc1)Cn1c(Cl)cnc1-2
InChIInChI=1S/C27H26ClN3O2/c1-2-3-16-33-26-22(32)14-15-30-21(18-31-23(28)17-29-27(31)25(26)30)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21,24H,2-3,16,18H2,1H3/t21-/m1/s1
InChIKeyBCIRQLDDRVTYGT-OAQYLSRUSA-N
XLogP5.93
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 130421009) is (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is CCCCOc1c2n(ccc1=O)[C@@H](C(c1ccccc1)c1ccccc1)Cn1c(Cl)cnc1-2.
What is the InChIKey of (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is BCIRQLDDRVTYGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-2-3-16-33-26-22(32)14-15-30-21(18-31-23(28)17-29-27(31)25(26)30)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21,24H,2-3,16,18H2,1H3/t21-/m1/s1.
What are the key properties of (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 459.98 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 130421009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).