18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one

C16H16N6O2 — CID 164782532

IUPAC18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1ccccc1N2
InChIInChI=1S/C16H16N6O2/c1-17-14-8-13-20-11-4-2-3-5-12(11)24-7-6-18-16(23)10-9-19-22(14)15(10)21-13/h2-5,8-9,17H,6-7H2,1H3,(H,18,23)(H,20,21)
InChIKeyWITVLYHLGOZBMX-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.64
Rot. Bonds1

About 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one

18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one (PubChem CID 164782532) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one
PubChem CID164782532
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1ccccc1N2
InChIInChI=1S/C16H16N6O2/c1-17-14-8-13-20-11-4-2-3-5-12(11)24-7-6-18-16(23)10-9-19-22(14)15(10)21-13/h2-5,8-9,17H,6-7H2,1H3,(H,18,23)(H,20,21)
InChIKeyWITVLYHLGOZBMX-UHFFFAOYSA-N
XLogP1.64
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one with MolForge

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Related Compounds

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N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047
1-cyclopentyl-6-[(1S)-1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
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1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
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US10246466, Example 75
CID 124166799

Frequently Asked Questions

What is the IUPAC name of 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
The IUPAC name of 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one (CID 164782532) is 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one.
What is the SMILES notation for 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
The canonical SMILES for 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1ccccc1N2.
What is the InChIKey of 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
The InChIKey is WITVLYHLGOZBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-17-14-8-13-20-11-4-2-3-5-12(11)24-7-6-18-16(23)10-9-19-22(14)15(10)21-13/h2-5,8-9,17H,6-7H2,1H3,(H,18,23)(H,20,21).
What are the key properties of 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one has a molecular weight of 324.34 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one is sourced from PubChem (CID 164782532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).