[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C19H23N3O3 — CID 91836749

IUPAC[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCc1nc(C)c2c(n1)OC(CN1CCOc3ccc(CO)cc3C1)C2
InChIInChI=1S/C19H23N3O3/c1-12-17-8-16(25-19(17)21-13(2)20-12)10-22-5-6-24-18-4-3-14(11-23)7-15(18)9-22/h3-4,7,16,23H,5-6,8-11H2,1-2H3
InChIKeyXBMSWPSIIVWNBG-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.78
Rot. Bonds3

About [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 91836749) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID91836749
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCc1nc(C)c2c(n1)OC(CN1CCOc3ccc(CO)cc3C1)C2
InChIInChI=1S/C19H23N3O3/c1-12-17-8-16(25-19(17)21-13(2)20-12)10-22-5-6-24-18-4-3-14(11-23)7-15(18)9-22/h3-4,7,16,23H,5-6,8-11H2,1-2H3
InChIKeyXBMSWPSIIVWNBG-UHFFFAOYSA-N
XLogP1.78
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 91830103
5-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 131951379
6-[[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidine
CID 56747042
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 124750964
[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 137342749
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
CID 155916018
[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 56902169
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
(6R)-6-(bromomethyl)-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidine
CID 27376638
[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 99930138
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 91836749) is [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is Cc1nc(C)c2c(n1)OC(CN1CCOc3ccc(CO)cc3C1)C2.
What is the InChIKey of [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is XBMSWPSIIVWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-17-8-16(25-19(17)21-13(2)20-12)10-22-5-6-24-18-4-3-14(11-23)7-15(18)9-22/h3-4,7,16,23H,5-6,8-11H2,1-2H3.
What are the key properties of [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 341.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 91836749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).