(1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H24N2O5 — CID 171914162

IUPAC(1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc2c(CC(=O)N3C[C@H]4C[C@@H](C3)[C@H](CO)n3c4cccc3=O)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O5/c1-14-5-6-18-15(10-24(30)31-21(18)7-14)9-23(29)25-11-16-8-17(12-25)20(13-27)26-19(16)3-2-4-22(26)28/h2-7,10,16-17,20,27H,8-9,11-13H2,1H3/t16-,17+,20+/m1/s1
InChIKeyWUZWHXWAZRTCPW-UWVAXJGDSA-N
MW420.47 g/mol
LogP1.98
Rot. Bonds3

About (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171914162) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171914162
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name(1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc2c(CC(=O)N3C[C@H]4C[C@@H](C3)[C@H](CO)n3c4cccc3=O)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O5/c1-14-5-6-18-15(10-24(30)31-21(18)7-14)9-23(29)25-11-16-8-17(12-25)20(13-27)26-19(16)3-2-4-22(26)28/h2-7,10,16-17,20,27H,8-9,11-13H2,1H3/t16-,17+,20+/m1/s1
InChIKeyWUZWHXWAZRTCPW-UWVAXJGDSA-N
XLogP1.98
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171914162) is (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc2c(CC(=O)N3C[C@H]4C[C@@H](C3)[C@H](CO)n3c4cccc3=O)cc(=O)oc2c1.
What is the InChIKey of (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WUZWHXWAZRTCPW-UWVAXJGDSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-14-5-6-18-15(10-24(30)31-21(18)7-14)9-23(29)25-11-16-8-17(12-25)20(13-27)26-19(16)3-2-4-22(26)28/h2-7,10,16-17,20,27H,8-9,11-13H2,1H3/t16-,17+,20+/m1/s1.
What are the key properties of (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 420.47 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(hydroxymethyl)-11-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171914162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).