(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one

C18H18N2O — CID 92754297

IUPAC(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
SMILESO=C1[C@@H]2CC=CC[C@H]2[C@H]2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C18H18N2O/c21-18-14-7-2-1-6-13(14)17-16-12(9-10-20(17)18)11-5-3-4-8-15(11)19-16/h1-5,8,13-14,17,19H,6-7,9-10H2/t13-,14-,17+/m1/s1
InChIKeyZEESYDPKTRQKSC-CPUCHLNUSA-N
MW278.35 g/mol
LogP3.19
Rot. Bonds

About (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one

(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one (PubChem CID 92754297) has the molecular formula C18H18N2O and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one.

Molecular Properties

Compound Name(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
PubChem CID92754297
Molecular FormulaC18H18N2O
Molecular Weight278.35 g/mol
Exact Mass278.14
IUPAC Name(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
SMILESO=C1[C@@H]2CC=CC[C@H]2[C@H]2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C18H18N2O/c21-18-14-7-2-1-6-13(14)17-16-12(9-10-20(17)18)11-5-3-4-8-15(11)19-16/h1-5,8,13-14,17,19H,6-7,9-10H2/t13-,14-,17+/m1/s1
InChIKeyZEESYDPKTRQKSC-CPUCHLNUSA-N
XLogP3.19
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,8R)-5-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 928785
(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872716
4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 10313734
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene
CID 7076705
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872890
(2R,3S,8S,11S)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872888
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one?
The IUPAC name of (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one (CID 92754297) is (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one.
What is the SMILES notation for (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one?
The canonical SMILES for (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one is O=C1[C@@H]2CC=CC[C@H]2[C@H]2c3[nH]c4ccccc4c3CCN12.
What is the InChIKey of (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one?
The InChIKey is ZEESYDPKTRQKSC-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H18N2O/c21-18-14-7-2-1-6-13(14)17-16-12(9-10-20(17)18)11-5-3-4-8-15(11)19-16/h1-5,8,13-14,17,19H,6-7,9-10H2/t13-,14-,17+/m1/s1.
What are the key properties of (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one?
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one has a molecular weight of 278.35 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one is sourced from PubChem (CID 92754297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).