8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one

C19H21N3O3 — CID 69371248

IUPAC8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one
SMILESO=C1NC=Cc2ccc(OCCCCOCc3ccccc3)nc2N1
InChIInChI=1S/C19H21N3O3/c23-19-20-11-10-16-8-9-17(21-18(16)22-19)25-13-5-4-12-24-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2,(H2,20,21,22,23)
InChIKeyBRULIYUTWRKKGG-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.56
Rot. Bonds8

About 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one

8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one (PubChem CID 69371248) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one.

Molecular Properties

Compound Name8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one
PubChem CID69371248
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one
SMILESO=C1NC=Cc2ccc(OCCCCOCc3ccccc3)nc2N1
InChIInChI=1S/C19H21N3O3/c23-19-20-11-10-16-8-9-17(21-18(16)22-19)25-13-5-4-12-24-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2,(H2,20,21,22,23)
InChIKeyBRULIYUTWRKKGG-UHFFFAOYSA-N
XLogP3.56
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Ethyl-2-pyridinyl)-3-(4-phenylmethoxyphenyl)urea
CID 2811862
1-[3-[(2-Ethyl-3-pyridinyl)oxy]-5-(3-methoxypropyl)-2-pyridinyl]-3-methylurea
CID 118722861
1-(6-Methyl-2-pyridinyl)-3-(4-phenylmethoxyphenyl)urea
CID 2813392
N-[(1S)-1-[4-[1-(6-ethoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668640
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]-N-(2-pyridyl)prop-2-enamide
CID 44591455
(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-(2-pyridyl)prop-2-enamide
CID 44591456
(3R)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10093032
1-[6-(Cyclohexylmethoxy)-2-pyridinyl]piperazine
CID 13795746
N-(5-methyl-2-pyridyl)-4-phenoxy-butanamide
CID 35023502
1-Tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea
CID 72545415
1-Cycloheptyl-3-(3-phenylmethoxy-2-pyridinyl)urea
CID 72545663
1-Ethyl-3-[3-[(4-fluorophenyl)methoxy]-2-pyridinyl]urea
CID 72545915

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one?
The IUPAC name of 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one (CID 69371248) is 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one.
What is the SMILES notation for 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one?
The canonical SMILES for 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one is O=C1NC=Cc2ccc(OCCCCOCc3ccccc3)nc2N1.
What is the InChIKey of 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one?
The InChIKey is BRULIYUTWRKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19-20-11-10-16-8-9-17(21-18(16)22-19)25-13-5-4-12-24-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2,(H2,20,21,22,23).
What are the key properties of 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one?
8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylmethoxybutoxy)-1,3-dihydropyrido[2,3-d][1,3]diazepin-2-one is sourced from PubChem (CID 69371248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).