(18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one

C19H18N2O2 — CID 102341755

IUPAC(18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one
SMILESC[C@@H]1OC(=O)C2=C3C1=CCCN3CCc1c2[nH]c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-11-12-6-4-9-21-10-8-14-13-5-2-3-7-15(13)20-17(14)16(18(12)21)19(22)23-11/h2-3,5-7,11,20H,4,8-10H2,1H3/t11-/m0/s1
InChIKeyJMWYXPRJNQMRFW-NSHDSACASA-N
MW306.36 g/mol
LogP3.01
Rot. Bonds

About (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one

(18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one (PubChem CID 102341755) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one.

Molecular Properties

Compound Name(18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one
PubChem CID102341755
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name(18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one
SMILESC[C@@H]1OC(=O)C2=C3C1=CCCN3CCc1c2[nH]c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-11-12-6-4-9-21-10-8-14-13-5-2-3-7-15(13)20-17(14)16(18(12)21)19(22)23-11/h2-3,5-7,11,20H,4,8-10H2,1H3/t11-/m0/s1
InChIKeyJMWYXPRJNQMRFW-NSHDSACASA-N
XLogP3.01
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one with MolForge

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Related Compounds

(18R)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one
CID 102286615
1-ethyl-3,5,6,11-tetrahydro-2H-indolizino[8,7-b]indole
CID 70535428
4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene
CID 24864743
1-butyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine
CID 21399518
3-ethyl-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
CID 13278040
4-methylidene-3-oxa-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 134946779
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
16-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 122185179
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
CID 10902661
3,11,12,14-tetrahydroyohimban
CID 11288762
methyl 4-oxo-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylate
CID 23641083

Frequently Asked Questions

What is the IUPAC name of (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one?
The IUPAC name of (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one (CID 102341755) is (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one.
What is the SMILES notation for (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one?
The canonical SMILES for (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one is C[C@@H]1OC(=O)C2=C3C1=CCCN3CCc1c2[nH]c2ccccc12.
What is the InChIKey of (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one?
The InChIKey is JMWYXPRJNQMRFW-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-12-6-4-9-21-10-8-14-13-5-2-3-7-15(13)20-17(14)16(18(12)21)19(22)23-11/h2-3,5-7,11,20H,4,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one?
(18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one has a molecular weight of 306.36 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-methyl-19-oxa-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(21),2(10),4,6,8,16-hexaen-20-one is sourced from PubChem (CID 102341755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).