2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione

C30H25NO4 — CID 23522334

IUPAC2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione
SMILESO=C1C(=C2C=C(c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CCC2)C(=O)c2ccccc21
InChIInChI=1S/C30H25NO4/c32-27-21-9-1-2-10-22(21)28(33)25(27)18-7-3-6-17(14-18)24-16-20-15-19-8-4-12-31-13-5-11-23(26(19)31)29(20)35-30(24)34/h1-2,9-10,14-16H,3-8,11-13H2
InChIKeyGHLSFTSFFLGKMS-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.43
Rot. Bonds1

About 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione

2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione (PubChem CID 23522334) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione
PubChem CID23522334
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione
SMILESO=C1C(=C2C=C(c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CCC2)C(=O)c2ccccc21
InChIInChI=1S/C30H25NO4/c32-27-21-9-1-2-10-22(21)28(33)25(27)18-7-3-6-17(14-18)24-16-20-15-19-8-4-12-31-13-5-11-23(26(19)31)29(20)35-30(24)34/h1-2,9-10,14-16H,3-8,11-13H2
InChIKeyGHLSFTSFFLGKMS-UHFFFAOYSA-N
XLogP5.43
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione?
The IUPAC name of 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione (CID 23522334) is 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione is O=C1C(=C2C=C(c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione?
The InChIKey is GHLSFTSFFLGKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c32-27-21-9-1-2-10-22(21)28(33)25(27)18-7-3-6-17(14-18)24-16-20-15-19-8-4-12-31-13-5-11-23(26(19)31)29(20)35-30(24)34/h1-2,9-10,14-16H,3-8,11-13H2.
What are the key properties of 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione?
2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione has a molecular weight of 463.53 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione is sourced from PubChem (CID 23522334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).