[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone

C22H21FN4O4S — CID 59604806

IUPAC[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4cnc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C22H21FN4O4S/c1-13-17(4-6-19(20(13)23)32(2,29)30)21(28)27-7-8-31-18-5-3-14(9-15(18)12-27)16-10-25-22(24)26-11-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,25,26)
InChIKeyMDVGWUDJKVDZBW-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.61
Rot. Bonds3

About [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone

[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone (PubChem CID 59604806) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
PubChem CID59604806
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4cnc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C22H21FN4O4S/c1-13-17(4-6-19(20(13)23)32(2,29)30)21(28)27-7-8-31-18-5-3-14(9-15(18)12-27)16-10-25-22(24)26-11-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,25,26)
InChIKeyMDVGWUDJKVDZBW-UHFFFAOYSA-N
XLogP2.61
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone with MolForge

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Related Compounds

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604547
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-(7-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604841
[7-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604747
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604916
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578
[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604767
(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940795
[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604246
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604854
1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea
CID 59604722
[7-(2-ethoxy-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604501
[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone
CID 90739014

Frequently Asked Questions

What is the IUPAC name of [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone (CID 59604806) is [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone is Cc1c(C(=O)N2CCOc3ccc(-c4cnc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
The InChIKey is MDVGWUDJKVDZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-13-17(4-6-19(20(13)23)32(2,29)30)21(28)27-7-8-31-18-5-3-14(9-15(18)12-27)16-10-25-22(24)26-11-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,25,26).
What are the key properties of [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone has a molecular weight of 456.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).