(8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

C25H21N5O3 — CID 138459184

IUPAC(8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H21N5O3/c31-25-20-15-19(33-16-18-7-2-1-3-8-18)11-12-22(20)32-14-5-4-13-30-17-26-29-24(30)21-9-6-10-23(27-21)28-25/h1-12,15,17H,13-14,16H2,(H,27,28,31)/b5-4+
InChIKeyUYVFNOPZDAZDFG-SNAWJCMRSA-N
MW439.48 g/mol
LogP4.12
Rot. Bonds3

About (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

(8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (PubChem CID 138459184) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.

Molecular Properties

Compound Name(8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
PubChem CID138459184
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name(8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H21N5O3/c31-25-20-15-19(33-16-18-7-2-1-3-8-18)11-12-22(20)32-14-5-4-13-30-17-26-29-24(30)21-9-6-10-23(27-21)28-25/h1-12,15,17H,13-14,16H2,(H,27,28,31)/b5-4+
InChIKeyUYVFNOPZDAZDFG-SNAWJCMRSA-N
XLogP4.12
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The IUPAC name of (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (CID 138459184) is (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.
What is the SMILES notation for (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The canonical SMILES for (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The InChIKey is UYVFNOPZDAZDFG-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H21N5O3/c31-25-20-15-19(33-16-18-7-2-1-3-8-18)11-12-22(20)32-14-5-4-13-30-17-26-29-24(30)21-9-6-10-23(27-21)28-25/h1-12,15,17H,13-14,16H2,(H,27,28,31)/b5-4+.
What are the key properties of (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
(8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one has a molecular weight of 439.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-15-phenylmethoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is sourced from PubChem (CID 138459184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).