[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C17H21N3O2 — CID 72932942

IUPAC[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCC(C)c1cc(N2CCOc3ccc(CO)cc3C2)ncn1
InChIInChI=1S/C17H21N3O2/c1-12(2)15-8-17(19-11-18-15)20-5-6-22-16-4-3-13(10-21)7-14(16)9-20/h3-4,7-8,11-12,21H,5-6,9-10H2,1-2H3
InChIKeySUVMBFWQQUJCRV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.49
Rot. Bonds3

About [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 72932942) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID72932942
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCC(C)c1cc(N2CCOc3ccc(CO)cc3C2)ncn1
InChIInChI=1S/C17H21N3O2/c1-12(2)15-8-17(19-11-18-15)20-5-6-22-16-4-3-13(10-21)7-14(16)9-20/h3-4,7-8,11-12,21H,5-6,9-10H2,1-2H3
InChIKeySUVMBFWQQUJCRV-UHFFFAOYSA-N
XLogP2.49
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 137342749
[4-(5-propyl-1,3,4-oxadiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 72935445
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine
CID 80827707
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
7-(6-propan-2-ylpyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 131025765
7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126423564
4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride
CID 86647853
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
CID 155916018
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]-N-methylmethanamine
CID 63192955

Frequently Asked Questions

What is the IUPAC name of [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 72932942) is [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is CC(C)c1cc(N2CCOc3ccc(CO)cc3C2)ncn1.
What is the InChIKey of [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is SUVMBFWQQUJCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(2)15-8-17(19-11-18-15)20-5-6-22-16-4-3-13(10-21)7-14(16)9-20/h3-4,7-8,11-12,21H,5-6,9-10H2,1-2H3.
What are the key properties of [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 299.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 72932942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).