3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one

C39H24N2O3 — CID 154967614

IUPAC3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one
SMILESCC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1cc2c(=O)c3ccccc3oc2cn1
InChIInChI=1S/C39H24N2O3/c1-39(2)26-15-7-3-11-21(26)32-33-22-12-4-8-16-27(22)41(36(33)34-23-13-5-9-17-28(23)44-38(34)35(32)39)31-19-25-30(20-40-31)43-29-18-10-6-14-24(29)37(25)42/h3-20H,1-2H3
InChIKeyQXGRKQJQLIQITB-UHFFFAOYSA-N
MW568.63 g/mol
LogP9.64
Rot. Bonds1

About 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one

3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one (PubChem CID 154967614) has the molecular formula C39H24N2O3 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one.

Molecular Properties

Compound Name3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one
PubChem CID154967614
Molecular FormulaC39H24N2O3
Molecular Weight568.63 g/mol
Exact Mass568.18
IUPAC Name3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one
SMILESCC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1cc2c(=O)c3ccccc3oc2cn1
InChIInChI=1S/C39H24N2O3/c1-39(2)26-15-7-3-11-21(26)32-33-22-12-4-8-16-27(22)41(36(33)34-23-13-5-9-17-28(23)44-38(34)35(32)39)31-19-25-30(20-40-31)43-29-18-10-6-14-24(29)37(25)42/h3-20H,1-2H3
InChIKeyQXGRKQJQLIQITB-UHFFFAOYSA-N
XLogP9.64
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one with MolForge

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Related Compounds

21,21-dimethyl-9-pyridin-3-yl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634714
9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634732
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634723
21-fluoranthen-3-yl-9,9-dimethyl-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634892
9-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-21-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635225
18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-oxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118635751
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-21-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635233
18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464173
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethyl-21-oxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635478
18,18-dimethyl-9-oxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130211729
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635236
9-(9,9-dimethylfluoren-2-yl)-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635053

Frequently Asked Questions

What is the IUPAC name of 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one?
The IUPAC name of 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one (CID 154967614) is 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one.
What is the SMILES notation for 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one?
The canonical SMILES for 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one is CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1cc2c(=O)c3ccccc3oc2cn1.
What is the InChIKey of 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one?
The InChIKey is QXGRKQJQLIQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O3/c1-39(2)26-15-7-3-11-21(26)32-33-22-12-4-8-16-27(22)41(36(33)34-23-13-5-9-17-28(23)44-38(34)35(32)39)31-19-25-30(20-40-31)43-29-18-10-6-14-24(29)37(25)42/h3-20H,1-2H3.
What are the key properties of 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one?
3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one has a molecular weight of 568.63 g/mol, XLogP of 9.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one is sourced from PubChem (CID 154967614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).