1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone

C22H21NO3 — CID 85233289

IUPAC1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone
SMILESCC(=O)n1c2c(c3ccccc31)OC(C)(C)C1COc3ccccc3C21
InChIInChI=1S/C22H21NO3/c1-13(24)23-17-10-6-4-8-14(17)21-20(23)19-15-9-5-7-11-18(15)25-12-16(19)22(2,3)26-21/h4-11,16,19H,12H2,1-3H3
InChIKeyLRIVPAJLUQADOX-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.61
Rot. Bonds

About 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone

1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone (PubChem CID 85233289) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone.

Molecular Properties

Compound Name1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone
PubChem CID85233289
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone
SMILESCC(=O)n1c2c(c3ccccc31)OC(C)(C)C1COc3ccccc3C21
InChIInChI=1S/C22H21NO3/c1-13(24)23-17-10-6-4-8-14(17)21-20(23)19-15-9-5-7-11-18(15)25-12-16(19)22(2,3)26-21/h4-11,16,19H,12H2,1-3H3
InChIKeyLRIVPAJLUQADOX-UHFFFAOYSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone with MolForge

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Related Compounds

(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide
CID 10808645
(1R,10S)-4,6,9,9-tetramethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraen-3-one
CID 10519337
(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene
CID 15488482
(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
CID 138982450
1-carbazol-9-ylethanone;ethane
CID 142183368
(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
CID 12993495
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 7278319
(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944683
(4aR,10bS)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944682
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
CID 12993496
(3S)-3-hydroxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
CID 57340431

Frequently Asked Questions

What is the IUPAC name of 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone?
The IUPAC name of 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone (CID 85233289) is 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone.
What is the SMILES notation for 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone?
The canonical SMILES for 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone is CC(=O)n1c2c(c3ccccc31)OC(C)(C)C1COc3ccccc3C21.
What is the InChIKey of 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone?
The InChIKey is LRIVPAJLUQADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-13(24)23-17-10-6-4-8-14(17)21-20(23)19-15-9-5-7-11-18(15)25-12-16(19)22(2,3)26-21/h4-11,16,19H,12H2,1-3H3.
What are the key properties of 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone?
1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone has a molecular weight of 347.41 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone is sourced from PubChem (CID 85233289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).