3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one

C19H22N2O4 — CID 171911467

IUPAC3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(C(=O)N3CCN4CCC3C4)c(=O)oc2c1
InChIInChI=1S/C19H22N2O4/c1-2-9-24-15-4-3-13-10-16(19(23)25-17(13)11-15)18(22)21-8-7-20-6-5-14(21)12-20/h3-4,10-11,14H,2,5-9,12H2,1H3
InChIKeyUEZALCYDXDXAFS-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.11
Rot. Bonds4

About 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one

3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one (PubChem CID 171911467) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one
PubChem CID171911467
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(C(=O)N3CCN4CCC3C4)c(=O)oc2c1
InChIInChI=1S/C19H22N2O4/c1-2-9-24-15-4-3-13-10-16(19(23)25-17(13)11-15)18(22)21-8-7-20-6-5-14(21)12-20/h3-4,10-11,14H,2,5-9,12H2,1H3
InChIKeyUEZALCYDXDXAFS-UHFFFAOYSA-N
XLogP2.11
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one
CID 171910700
N-methyl-2-[1-(2-oxo-7-propoxychromene-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 171906894
3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one
CID 171908073
3-acetyl-7-butoxychromen-2-one
CID 166072598
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
N-(2,4-dimethoxyphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263537
N-(2,4-dimethylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263540
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
2-oxo-7-propoxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)chromene-3-carboxamide
CID 5263615
N'-(2-oxo-7-propoxychromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263838

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one?
The IUPAC name of 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one (CID 171911467) is 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one.
What is the SMILES notation for 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one?
The canonical SMILES for 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one is CCCOc1ccc2cc(C(=O)N3CCN4CCC3C4)c(=O)oc2c1.
What is the InChIKey of 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one?
The InChIKey is UEZALCYDXDXAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-9-24-15-4-3-13-10-16(19(23)25-17(13)11-15)18(22)21-8-7-20-6-5-14(21)12-20/h3-4,10-11,14H,2,5-9,12H2,1H3.
What are the key properties of 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one?
3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one has a molecular weight of 342.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one is sourced from PubChem (CID 171911467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).