(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H26N2O5 — CID 163083183

IUPAC(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C
InChIInChI=1S/C27H26N2O5/c1-14-16(3)33-23-10-24-20(8-19(14)23)15(2)21(27(32)34-24)9-26(31)28-11-17-7-18(13-28)22-5-4-6-25(30)29(22)12-17/h4-6,8,10,17-18H,7,9,11-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyHEJIFLLJXSJXHE-ROUUACIJSA-N
MW458.51 g/mol
LogP3.81
Rot. Bonds2

About (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163083183) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163083183
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C
InChIInChI=1S/C27H26N2O5/c1-14-16(3)33-23-10-24-20(8-19(14)23)15(2)21(27(32)34-24)9-26(31)28-11-17-7-18(13-28)22-5-4-6-25(30)29(22)12-17/h4-6,8,10,17-18H,7,9,11-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyHEJIFLLJXSJXHE-ROUUACIJSA-N
XLogP3.81
TPSA85.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593121
(1S,9R)-11-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 8016009
(1S,9S)-11-[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162985608
(9R)-11-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665241
11-[2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256811
(1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163083104
11-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256691
(1R,9S)-11-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99885371
(1R,9S)-11-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99885230
(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163050969
(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162979493
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]acetamide
CID 163092743

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163083183) is (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1oc2cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C.
What is the InChIKey of (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HEJIFLLJXSJXHE-ROUUACIJSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-14-16(3)33-23-10-24-20(8-19(14)23)15(2)21(27(32)34-24)9-26(31)28-11-17-7-18(13-28)22-5-4-6-25(30)29(22)12-17/h4-6,8,10,17-18H,7,9,11-13H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 458.51 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163083183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).