3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one

C18H21N2O5P — CID 177401078

IUPAC3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one
SMILESCCOP(=O)(OCC)C1=CC(c2cc3ccccc3oc2=O)=NCCN1
InChIInChI=1S/C18H21N2O5P/c1-3-23-26(22,24-4-2)17-12-15(19-9-10-20-17)14-11-13-7-5-6-8-16(13)25-18(14)21/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyIQGYTACTAYZHRS-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.29
Rot. Bonds6

About 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one

3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one (PubChem CID 177401078) has the molecular formula C18H21N2O5P and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one.

Molecular Properties

Compound Name3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one
PubChem CID177401078
Molecular FormulaC18H21N2O5P
Molecular Weight376.35 g/mol
Exact Mass376.12
IUPAC Name3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one
SMILESCCOP(=O)(OCC)C1=CC(c2cc3ccccc3oc2=O)=NCCN1
InChIInChI=1S/C18H21N2O5P/c1-3-23-26(22,24-4-2)17-12-15(19-9-10-20-17)14-11-13-7-5-6-8-16(13)25-18(14)21/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyIQGYTACTAYZHRS-UHFFFAOYSA-N
XLogP3.29
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphorylchromen-2-one
CID 11323513
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
1-benzofuran-2-ylmethyl(ethoxy)phosphinic acid
CID 86095928
ethyl 2-methyl-6-(2-oxochromen-3-yl)pyridine-3-carboxylate
CID 23248660
3-(1,2,5-oxadiazol-3-yl)chromen-2-one
CID 141396662
3-phenylchromen-2-one;hydrochloride
CID 141206894
N-(azetidin-3-yl)-N-ethyl-2-oxochromene-3-carboxamide
CID 66182545
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
3-di(propan-2-yloxy)phosphorylchromen-2-one
CID 132918495
3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
CID 14978368
3-trimethylsilylchromen-2-one
CID 71378789

Frequently Asked Questions

What is the IUPAC name of 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one?
The IUPAC name of 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one (CID 177401078) is 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one.
What is the SMILES notation for 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one?
The canonical SMILES for 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one is CCOP(=O)(OCC)C1=CC(c2cc3ccccc3oc2=O)=NCCN1.
What is the InChIKey of 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one?
The InChIKey is IQGYTACTAYZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O5P/c1-3-23-26(22,24-4-2)17-12-15(19-9-10-20-17)14-11-13-7-5-6-8-16(13)25-18(14)21/h5-8,11-12,20H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one?
3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one has a molecular weight of 376.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-diethoxyphosphoryl-2,3-dihydro-1H-1,4-diazepin-5-yl)chromen-2-one is sourced from PubChem (CID 177401078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).