6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one

C18H18N2O3 — CID 163445536

IUPAC6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
SMILESCOc1cc2c(cc1O)NCCC1Cc3ccccc3N1C2=O
InChIInChI=1S/C18H18N2O3/c1-23-17-9-13-14(10-16(17)21)19-7-6-12-8-11-4-2-3-5-15(11)20(12)18(13)22/h2-5,9-10,12,19,21H,6-8H2,1H3
InChIKeyBCEURYQEKLNSLM-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.79
Rot. Bonds1

About 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one

6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one (PubChem CID 163445536) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one.

Molecular Properties

Compound Name6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
PubChem CID163445536
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
SMILESCOc1cc2c(cc1O)NCCC1Cc3ccccc3N1C2=O
InChIInChI=1S/C18H18N2O3/c1-23-17-9-13-14(10-16(17)21)19-7-6-12-8-11-4-2-3-5-15(11)20(12)18(13)22/h2-5,9-10,12,19,21H,6-8H2,1H3
InChIKeyBCEURYQEKLNSLM-UHFFFAOYSA-N
XLogP2.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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(12aR)-8-methoxy-9-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one
CID 158897089
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53462372
CID 162186385
CID 162186385
N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 153042857
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409893
N-(5-hydroxy-4-methoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-10-yl)formamide
CID 145236806
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one?
The IUPAC name of 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one (CID 163445536) is 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one.
What is the SMILES notation for 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one?
The canonical SMILES for 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one is COc1cc2c(cc1O)NCCC1Cc3ccccc3N1C2=O.
What is the InChIKey of 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one?
The InChIKey is BCEURYQEKLNSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-23-17-9-13-14(10-16(17)21)19-7-6-12-8-11-4-2-3-5-15(11)20(12)18(13)22/h2-5,9-10,12,19,21H,6-8H2,1H3.
What are the key properties of 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one?
6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one has a molecular weight of 310.35 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one is sourced from PubChem (CID 163445536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).