11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione

C34H21NO3 — CID 165054392

IUPAC11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione
SMILESCC1(c2ccccc2)c2ccccc2Oc2c1ccc1c(=O)c3cccc4c(=O)c5ccccc5n(c21)c43
InChIInChI=1S/C34H21NO3/c1-34(20-10-3-2-4-11-20)25-15-6-8-17-28(25)38-33-26(34)19-18-24-30(33)35-27-16-7-5-12-21(27)31(36)22-13-9-14-23(29(22)35)32(24)37/h2-19H,1H3
InChIKeyZSBJYYLTDWBNAV-UHFFFAOYSA-N
MW491.55 g/mol
LogP7.02
Rot. Bonds1

About 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione

11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione (PubChem CID 165054392) has the molecular formula C34H21NO3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione.

Molecular Properties

Compound Name11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione
PubChem CID165054392
Molecular FormulaC34H21NO3
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione
SMILESCC1(c2ccccc2)c2ccccc2Oc2c1ccc1c(=O)c3cccc4c(=O)c5ccccc5n(c21)c43
InChIInChI=1S/C34H21NO3/c1-34(20-10-3-2-4-11-20)25-15-6-8-17-28(25)38-33-26(34)19-18-24-30(33)35-27-16-7-5-12-21(27)31(36)22-13-9-14-23(29(22)35)32(24)37/h2-19H,1H3
InChIKeyZSBJYYLTDWBNAV-UHFFFAOYSA-N
XLogP7.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione with MolForge

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Related Compounds

4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
CID 165037791
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
3-chloro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-one
CID 155929728
1,5-dibromo-9-methyl-9-phenylxanthene
CID 126567870
9-methyl-9-phenyl-4-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylxanthene
CID 170019752
9-methyl-9-phenyl-4-spiro[benzo[a]fluorene-11,9'-fluorene]-9-ylxanthene
CID 170028512
13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
CID 165019954
26-phenyl-19-oxa-9,26-diazaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
CID 164983310
9,9-dimethyl-4-(9-methyl-9-phenylfluoren-3-yl)xanthene
CID 170018181
3,19-di(carbazol-9-yl)-1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10,13,15,17(34),19,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832328
5,8,8-trimethyl-5-phenyl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]indeno[2,1-c]xanthen-10-amine
CID 118081175
N,N-diphenyl-4-[(13R)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-chromeno[2,3-a]carbazole]-13'-yl]aniline
CID 145314088

Frequently Asked Questions

What is the IUPAC name of 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione?
The IUPAC name of 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione (CID 165054392) is 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione.
What is the SMILES notation for 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione?
The canonical SMILES for 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione is CC1(c2ccccc2)c2ccccc2Oc2c1ccc1c(=O)c3cccc4c(=O)c5ccccc5n(c21)c43.
What is the InChIKey of 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione?
The InChIKey is ZSBJYYLTDWBNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NO3/c1-34(20-10-3-2-4-11-20)25-15-6-8-17-28(25)38-33-26(34)19-18-24-30(33)35-27-16-7-5-12-21(27)31(36)22-13-9-14-23(29(22)35)32(24)37/h2-19H,1H3.
What are the key properties of 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione?
11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione has a molecular weight of 491.55 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-11-phenyl-4-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione is sourced from PubChem (CID 165054392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).