3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine

C31H37F2N5O3S — CID 123463307

IUPAC3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
SMILESCCC1C=CN=C2CCC(C)(C)CC2=C1N1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)N4CC(F)(F)C4)c3)cc2C1
InChIInChI=1S/C31H37F2N5O3S/c1-4-20-8-10-35-25-7-9-30(2,3)15-24(25)28(20)37-11-12-41-26-6-5-21(13-23(26)17-37)22-14-27(29(34)36-16-22)42(39,40)38-18-31(32,33)19-38/h5-6,8,10,13-14,16,20H,4,7,9,11-12,15,17-19H2,1-3H3,(H2,34,36)
InChIKeyNYWXKGCBKHJOBF-UHFFFAOYSA-N
MW597.73 g/mol
LogP5.62
Rot. Bonds5

About 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine

3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine (PubChem CID 123463307) has the molecular formula C31H37F2N5O3S and a molecular weight of 597.73 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
PubChem CID123463307
Molecular FormulaC31H37F2N5O3S
Molecular Weight597.73 g/mol
Exact Mass597.26
IUPAC Name3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
SMILESCCC1C=CN=C2CCC(C)(C)CC2=C1N1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)N4CC(F)(F)C4)c3)cc2C1
InChIInChI=1S/C31H37F2N5O3S/c1-4-20-8-10-35-25-7-9-30(2,3)15-24(25)28(20)37-11-12-41-26-6-5-21(13-23(26)17-37)22-14-27(29(34)36-16-22)42(39,40)38-18-31(32,33)19-38/h5-6,8,10,13-14,16,20H,4,7,9,11-12,15,17-19H2,1-3H3,(H2,34,36)
InChIKeyNYWXKGCBKHJOBF-UHFFFAOYSA-N
XLogP5.62
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The IUPAC name of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine (CID 123463307) is 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine.
What is the SMILES notation for 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The canonical SMILES for 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine is CCC1C=CN=C2CCC(C)(C)CC2=C1N1CCOc2ccc(-c3cnc(N)c(S(=O)(=O)N4CC(F)(F)C4)c3)cc2C1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The InChIKey is NYWXKGCBKHJOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O3S/c1-4-20-8-10-35-25-7-9-30(2,3)15-24(25)28(20)37-11-12-41-26-6-5-21(13-23(26)17-37)22-14-27(29(34)36-16-22)42(39,40)38-18-31(32,33)19-38/h5-6,8,10,13-14,16,20H,4,7,9,11-12,15,17-19H2,1-3H3,(H2,34,36).
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine has a molecular weight of 597.73 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-[4-(4-ethyl-7,7-dimethyl-4,6,8,9-tetrahydro-1-benzazepin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine is sourced from PubChem (CID 123463307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).