(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H35FN4O5S — CID 59604359

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NCCN5CCOCC5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C30H35FN4O5S/c1-3-24-25(6-8-27(29(24)31)41(2,37)38)30(36)35-14-17-40-26-7-4-21(18-23(26)20-35)22-5-9-28(33-19-22)32-10-11-34-12-15-39-16-13-34/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,33)
InChIKeyJZODUVHCDPBWMI-UHFFFAOYSA-N
MW582.70 g/mol
LogP3.63
Rot. Bonds8

About (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604359) has the molecular formula C30H35FN4O5S and a molecular weight of 582.70 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604359
Molecular FormulaC30H35FN4O5S
Molecular Weight582.70 g/mol
Exact Mass582.23
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NCCN5CCOCC5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C30H35FN4O5S/c1-3-24-25(6-8-27(29(24)31)41(2,37)38)30(36)35-14-17-40-26-7-4-21(18-23(26)20-35)22-5-9-28(33-19-22)32-10-11-34-12-15-39-16-13-34/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,33)
InChIKeyJZODUVHCDPBWMI-UHFFFAOYSA-N
XLogP3.63
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

XL-388
CID 59604787
(17R)-20-amino-14-fluoro-9,17-dimethyl-4-methylsulfonyl-18-oxa-9,21-diazatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2(7),3,5,11(16),12,14,19,21-nonaen-10-one
CID 89808124
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604899
7-(4-Methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183064
N-(2-ethoxyphenyl)-2-fluoro-5-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzamide
CID 3352192
5-(3-methylsulfonylphenyl)-2-(2-phenoxyethylamino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 172434868
N-(2-ethoxyphenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 5082469
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1-methylimidazol-4-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46939928
(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46939932
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940001
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940003
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940352

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604359) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NCCN5CCOCC5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is JZODUVHCDPBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5S/c1-3-24-25(6-8-27(29(24)31)41(2,37)38)30(36)35-14-17-40-26-7-4-21(18-23(26)20-35)22-5-9-28(33-19-22)32-10-11-34-12-15-39-16-13-34/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,33).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 582.70 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).