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

C24H21N5O3 — CID 86300602

IUPAC4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=CC(=O)N1CCOc2ccc(-c3ncc4c(n3)-c3[nH]c5c(c3CC4)C(=O)NCC5)cc21
InChIInChI=1S/C24H21N5O3/c1-2-19(30)29-9-10-32-18-6-4-13(11-17(18)29)23-26-12-14-3-5-15-20-16(7-8-25-24(20)31)27-22(15)21(14)28-23/h2,4,6,11-12,27H,1,3,5,7-10H2,(H,25,31)
InChIKeyVXNMYBBOBZATEJ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.43
Rot. Bonds2

About 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[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)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (PubChem CID 86300602) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[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)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
PubChem CID86300602
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=CC(=O)N1CCOc2ccc(-c3ncc4c(n3)-c3[nH]c5c(c3CC4)C(=O)NCC5)cc21
InChIInChI=1S/C24H21N5O3/c1-2-19(30)29-9-10-32-18-6-4-13(11-17(18)29)23-26-12-14-3-5-15-20-16(7-8-25-24(20)31)27-22(15)21(14)28-23/h2,4,6,11-12,27H,1,3,5,7-10H2,(H,25,31)
InChIKeyVXNMYBBOBZATEJ-UHFFFAOYSA-N
XLogP2.43
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-3,5,13,17-tetrazatetracyclo[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)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (CID 86300602) is 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[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)-3,5,13,17-tetrazatetracyclo[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)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is C=CC(=O)N1CCOc2ccc(-c3ncc4c(n3)-c3[nH]c5c(c3CC4)C(=O)NCC5)cc21.
What is the InChIKey of 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The InChIKey is VXNMYBBOBZATEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-2-19(30)29-9-10-32-18-6-4-13(11-17(18)29)23-26-12-14-3-5-15-20-16(7-8-25-24(20)31)27-22(15)21(14)28-23/h2,4,6,11-12,27H,1,3,5,7-10H2,(H,25,31).
What are the key properties of 4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[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)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one has a molecular weight of 427.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is sourced from PubChem (CID 86300602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).