4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

C25H22N4O3 — CID 86300317

IUPAC4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=CC(=O)N1CCOc2ccc(-c3cc4c(cn3)CCc3c-4[nH]c4c3C(=O)NCC4)cc21
InChIInChI=1S/C25H22N4O3/c1-2-22(30)29-9-10-32-21-6-4-14(11-20(21)29)19-12-17-15(13-27-19)3-5-16-23-18(28-24(16)17)7-8-26-25(23)31/h2,4,6,11-13,28H,1,3,5,7-10H2,(H,26,31)
InChIKeyTUJDUVAGRHSLCQ-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.04
Rot. Bonds2

About 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (PubChem CID 86300317) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.

Molecular Properties

Compound Name4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
PubChem CID86300317
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=CC(=O)N1CCOc2ccc(-c3cc4c(cn3)CCc3c-4[nH]c4c3C(=O)NCC4)cc21
InChIInChI=1S/C25H22N4O3/c1-2-22(30)29-9-10-32-21-6-4-14(11-20(21)29)19-12-17-15(13-27-19)3-5-16-23-18(28-24(16)17)7-8-26-25(23)31/h2,4,6,11-13,28H,1,3,5,7-10H2,(H,26,31)
InChIKeyTUJDUVAGRHSLCQ-UHFFFAOYSA-N
XLogP3.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The IUPAC name of 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (CID 86300317) is 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.
What is the SMILES notation for 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The canonical SMILES for 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is C=CC(=O)N1CCOc2ccc(-c3cc4c(cn3)CCc3c-4[nH]c4c3C(=O)NCC4)cc21.
What is the InChIKey of 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The InChIKey is TUJDUVAGRHSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-22(30)29-9-10-32-21-6-4-14(11-20(21)29)19-12-17-15(13-27-19)3-5-16-23-18(28-24(16)17)7-8-26-25(23)31/h2,4,6,11-13,28H,1,3,5,7-10H2,(H,26,31).
What are the key properties of 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one has a molecular weight of 426.48 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is sourced from PubChem (CID 86300317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).