9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol

C19H12N2O — CID 135380347

IUPAC9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol
SMILESOc1ccc2c(c1)c1ncccc1n1c3ccccc3cc21
InChIInChI=1S/C19H12N2O/c22-13-7-8-14-15(11-13)19-17(6-3-9-20-19)21-16-5-2-1-4-12(16)10-18(14)21/h1-11,22H
InChIKeyZPVHHJBRMSMWGX-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.50
Rot. Bonds

About 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol

9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol (PubChem CID 135380347) has the molecular formula C19H12N2O and a molecular weight of 284.32 g/mol. Its IUPAC name is 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol.

Molecular Properties

Compound Name9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol
PubChem CID135380347
Molecular FormulaC19H12N2O
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Name9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol
SMILESOc1ccc2c(c1)c1ncccc1n1c3ccccc3cc21
InChIInChI=1S/C19H12N2O/c22-13-7-8-14-15(11-13)19-17(6-3-9-20-19)21-16-5-2-1-4-12(16)10-18(14)21/h1-11,22H
InChIKeyZPVHHJBRMSMWGX-UHFFFAOYSA-N
XLogP4.50
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol with MolForge

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Related Compounds

10,15,23-triazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474741
10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,17,19,21,23-dodecaene;10,12-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;10,15-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,17,19,21,23-dodecaene
CID 160618413
2,12-diazaheptacyclo[15.12.0.02,10.03,8.011,16.019,28.021,26]nonacosa-1(29),3,5,7,9,11(16),12,14,17,19,21,23,25,27-tetradecaene
CID 140949348
2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
CID 140949720
5-methyl-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 177120080
5H-pyrido[3,2-b]indol-8-ol
CID 10511693
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
CID 160614192
CID 160614192
9-(3-methyl-2-pyridinyl)carbazol-2-ol
CID 141484021
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956014
3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol
CID 135379681
5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950178

Frequently Asked Questions

What is the IUPAC name of 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol?
The IUPAC name of 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol (CID 135380347) is 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol.
What is the SMILES notation for 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol?
The canonical SMILES for 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol is Oc1ccc2c(c1)c1ncccc1n1c3ccccc3cc21.
What is the InChIKey of 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol?
The InChIKey is ZPVHHJBRMSMWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O/c22-13-7-8-14-15(11-13)19-17(6-3-9-20-19)21-16-5-2-1-4-12(16)10-18(14)21/h1-11,22H.
What are the key properties of 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol?
9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol has a molecular weight of 284.32 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol is sourced from PubChem (CID 135380347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).