(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

C20H19F2N5O3S — CID 174996502

IUPAC(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)SC=CC=C3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C20H19F2N5O3S/c1-11(18(23)28)24-12-4-5-13-15(9-12)30-7-6-26-10-16(25-19(13)26)27-14(17(21)22)3-2-8-31-20(27)29/h2-5,8-11,17,24H,6-7H2,1H3,(H2,23,28)/t11-/m0/s1
InChIKeyWISQIQWSXNLBNG-NSHDSACASA-N
MW447.47 g/mol
LogP3.56
Rot. Bonds5

About (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (PubChem CID 174996502) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
PubChem CID174996502
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)SC=CC=C3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C20H19F2N5O3S/c1-11(18(23)28)24-12-4-5-13-15(9-12)30-7-6-26-10-16(25-19(13)26)27-14(17(21)22)3-2-8-31-20(27)29/h2-5,8-11,17,24H,6-7H2,1H3,(H2,23,28)/t11-/m0/s1
InChIKeyWISQIQWSXNLBNG-NSHDSACASA-N
XLogP3.56
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[4-(difluoromethyl)-2-sulfanylidene-1,3-oxazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 175767106
2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 139433000
(2S)-2-[[2-(5,5-difluoro-2-oxo-1,3-oxazepan-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174994019
azanium (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoate
CID 142375505
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 135123114
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 176675069
(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524819
2-cyclopropyl-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146234413
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]amino]propanamide
CID 166662197
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-13-thia-3,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,11-tetraen-12-yl]amino]propanamide
CID 166662072
(2S)-2-[[2-[(3S)-3-(difluoromethyl)-5-oxomorpholin-4-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 146267391
(2R)-3-[2-[(2S)-2-(difluoromethyl)-4-methyl-6-oxopiperazin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159490446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (CID 174996502) is (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)SC=CC=C3C(F)F)nc1-2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?
The InChIKey is WISQIQWSXNLBNG-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-11(18(23)28)24-12-4-5-13-15(9-12)30-7-6-26-10-16(25-19(13)26)27-14(17(21)22)3-2-8-31-20(27)29/h2-5,8-11,17,24H,6-7H2,1H3,(H2,23,28)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide has a molecular weight of 447.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is sourced from PubChem (CID 174996502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).