9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one

C22H24N4O2 — CID 137397947

IUPAC9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
SMILESCN1CN2Cc3c(c4ccccc4n3Cc3ccc(CNO)cc3)C(C2)C1=O
InChIInChI=1S/C22H24N4O2/c1-24-14-25-12-18(22(24)27)21-17-4-2-3-5-19(17)26(20(21)13-25)11-16-8-6-15(7-9-16)10-23-28/h2-9,18,23,28H,10-14H2,1H3
InChIKeyKYVAFPMLTSDLDN-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.50
Rot. Bonds4

About 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one

9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one (PubChem CID 137397947) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one.

Molecular Properties

Compound Name9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
PubChem CID137397947
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
SMILESCN1CN2Cc3c(c4ccccc4n3Cc3ccc(CNO)cc3)C(C2)C1=O
InChIInChI=1S/C22H24N4O2/c1-24-14-25-12-18(22(24)27)21-17-4-2-3-5-19(17)26(20(21)13-25)11-16-8-6-15(7-9-16)10-23-28/h2-9,18,23,28H,10-14H2,1H3
InChIKeyKYVAFPMLTSDLDN-UHFFFAOYSA-N
XLogP2.50
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
The IUPAC name of 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one (CID 137397947) is 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one.
What is the SMILES notation for 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
The canonical SMILES for 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one is CN1CN2Cc3c(c4ccccc4n3Cc3ccc(CNO)cc3)C(C2)C1=O.
What is the InChIKey of 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
The InChIKey is KYVAFPMLTSDLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-24-14-25-12-18(22(24)27)21-17-4-2-3-5-19(17)26(20(21)13-25)11-16-8-6-15(7-9-16)10-23-28/h2-9,18,23,28H,10-14H2,1H3.
What are the key properties of 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one has a molecular weight of 376.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one is sourced from PubChem (CID 137397947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).