5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C32H29Br2NO5 — CID 142098021

IUPAC5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1c(/C=C/C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C32H29Br2NO5/c1-16-19(6-7-24(36)21-13-17-12-18(33)14-23(34)27(17)39-30(21)38)29(37)40-28-20(16)15-22-26-25(28)32(4,5)9-11-35(26)10-8-31(22,2)3/h6-7,12-15H,8-11H2,1-5H3/b7-6+
InChIKeyMQOPJLYMEAYBHY-VOTSOKGWSA-N
MW667.39 g/mol
LogP7.80
Rot. Bonds3

About 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 142098021) has the molecular formula C32H29Br2NO5 and a molecular weight of 667.39 g/mol. Its IUPAC name is 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID142098021
Molecular FormulaC32H29Br2NO5
Molecular Weight667.39 g/mol
Exact Mass665.04
IUPAC Name5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1c(/C=C/C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C32H29Br2NO5/c1-16-19(6-7-24(36)21-13-17-12-18(33)14-23(34)27(17)39-30(21)38)29(37)40-28-20(16)15-22-26-25(28)32(4,5)9-11-35(26)10-8-31(22,2)3/h6-7,12-15H,8-11H2,1-5H3/b7-6+
InChIKeyMQOPJLYMEAYBHY-VOTSOKGWSA-N
XLogP7.80
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.39
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 142098021) is 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is Cc1c(/C=C/C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is MQOPJLYMEAYBHY-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H29Br2NO5/c1-16-19(6-7-24(36)21-13-17-12-18(33)14-23(34)27(17)39-30(21)38)29(37)40-28-20(16)15-22-26-25(28)32(4,5)9-11-35(26)10-8-31(22,2)3/h6-7,12-15H,8-11H2,1-5H3/b7-6+.
What are the key properties of 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 667.39 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 142098021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).