(1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one

C33H21N3O — CID 146161369

IUPAC(1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one
SMILESO=c1c2ccccc2nc2n1[C@H]1c3c(ccc4ccccc34)C=C(c3ccccc3)N1c1ccccc1-2
InChIInChI=1S/C33H21N3O/c37-33-25-14-6-8-16-27(25)34-31-26-15-7-9-17-28(26)35-29(22-11-2-1-3-12-22)20-23-19-18-21-10-4-5-13-24(21)30(23)32(35)36(31)33/h1-20,32H/t32-/m0/s1
InChIKeyXVKCNCYURJYJOX-YTTGMZPUSA-N
MW475.55 g/mol
LogP7.10
Rot. Bonds1

About (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one

(1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one (PubChem CID 146161369) has the molecular formula C33H21N3O and a molecular weight of 475.55 g/mol. Its IUPAC name is (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one.

Molecular Properties

Compound Name(1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one
PubChem CID146161369
Molecular FormulaC33H21N3O
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name(1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one
SMILESO=c1c2ccccc2nc2n1[C@H]1c3c(ccc4ccccc34)C=C(c3ccccc3)N1c1ccccc1-2
InChIInChI=1S/C33H21N3O/c37-33-25-14-6-8-16-27(25)34-31-26-15-7-9-17-28(26)35-29(22-11-2-1-3-12-22)20-23-19-18-21-10-4-5-13-24(21)30(23)32(35)36(31)33/h1-20,32H/t32-/m0/s1
InChIKeyXVKCNCYURJYJOX-YTTGMZPUSA-N
XLogP7.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one?
The IUPAC name of (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one (CID 146161369) is (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one.
What is the SMILES notation for (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one?
The canonical SMILES for (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one is O=c1c2ccccc2nc2n1[C@H]1c3c(ccc4ccccc34)C=C(c3ccccc3)N1c1ccccc1-2.
What is the InChIKey of (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one?
The InChIKey is XVKCNCYURJYJOX-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H21N3O/c37-33-25-14-6-8-16-27(25)34-31-26-15-7-9-17-28(26)35-29(22-11-2-1-3-12-22)20-23-19-18-21-10-4-5-13-24(21)30(23)32(35)36(31)33/h1-20,32H/t32-/m0/s1.
What are the key properties of (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one?
(1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one has a molecular weight of 475.55 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-19-phenyl-2,10,18-triazaheptacyclo[16.12.0.02,11.04,9.012,17.021,30.024,29]triaconta-4,6,8,10,12,14,16,19,21(30),22,24,26,28-tridecaen-3-one is sourced from PubChem (CID 146161369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).