13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C13H12N4O2 — CID 69342349

IUPAC13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2Nc2ncc(CCO)cc21
InChIInChI=1S/C13H12N4O2/c18-5-3-8-6-9-11(15-7-8)17-12-10(16-13(9)19)2-1-4-14-12/h1-2,4,6-7,18H,3,5H2,(H,16,19)(H,14,15,17)
InChIKeyMVHOLYBKHXODLI-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.32
Rot. Bonds2

About 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 69342349) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID69342349
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2Nc2ncc(CCO)cc21
InChIInChI=1S/C13H12N4O2/c18-5-3-8-6-9-11(15-7-8)17-12-10(16-13(9)19)2-1-4-14-12/h1-2,4,6-7,18H,3,5H2,(H,16,19)(H,14,15,17)
InChIKeyMVHOLYBKHXODLI-UHFFFAOYSA-N
XLogP1.32
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 577842
5-fluoro-13-(2-hydroxyethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 71036299
9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
CID 22156739
N-(2-aminoethyl)-6-oxo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
CID 623791
(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 58478771
2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol
CID 46929277
2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one
CID 11819943
5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione
CID 171675798
2-quinolin-3-ylethanol
CID 53403774
11-methyl-5,7-dihydropyrido[2,3-d][1,3]benzodiazepin-6-one
CID 175885244
2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one
CID 91726791
(2S)-2-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-one
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Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 69342349) is 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is O=C1Nc2cccnc2Nc2ncc(CCO)cc21.
What is the InChIKey of 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is MVHOLYBKHXODLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-5-3-8-6-9-11(15-7-8)17-12-10(16-13(9)19)2-1-4-14-12/h1-2,4,6-7,18H,3,5H2,(H,16,19)(H,14,15,17).
What are the key properties of 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 256.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 69342349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).