[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C16H19FN4O2 — CID 137342749

IUPAC[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCN(C)c1nc(N2CCOc3ccc(CO)cc3C2)ncc1F
InChIInChI=1S/C16H19FN4O2/c1-20(2)15-13(17)8-18-16(19-15)21-5-6-23-14-4-3-11(10-22)7-12(14)9-21/h3-4,7-8,22H,5-6,9-10H2,1-2H3
InChIKeyBVRNBDTWJIVVJE-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.57
Rot. Bonds3

About [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 137342749) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID137342749
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCN(C)c1nc(N2CCOc3ccc(CO)cc3C2)ncc1F
InChIInChI=1S/C16H19FN4O2/c1-20(2)15-13(17)8-18-16(19-15)21-5-6-23-14-4-3-11(10-22)7-12(14)9-21/h3-4,7-8,22H,5-6,9-10H2,1-2H3
InChIKeyBVRNBDTWJIVVJE-UHFFFAOYSA-N
XLogP1.57
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol with MolForge

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Related Compounds

[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 72932942
[4-(5-propyl-1,3,4-oxadiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 72935445
[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
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122565123
[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 72888758
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorophenyl]methanol
CID 106529891
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80812706
6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylpyridine-2-carboxamide
CID 131935318
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122320596

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 137342749) is [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is CN(C)c1nc(N2CCOc3ccc(CO)cc3C2)ncc1F.
What is the InChIKey of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is BVRNBDTWJIVVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-20(2)15-13(17)8-18-16(19-15)21-5-6-23-14-4-3-11(10-22)7-12(14)9-21/h3-4,7-8,22H,5-6,9-10H2,1-2H3.
What are the key properties of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 318.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 137342749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).