(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

C19H21F2N5O4 — CID 174994019

IUPAC(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
SMILESC[C@H](Nc1ccc2c(c1)OCCn1cc(N3CC(F)(F)CCOC3=O)nc1-2)C(N)=O
InChIInChI=1S/C19H21F2N5O4/c1-11(16(22)27)23-12-2-3-13-14(8-12)29-7-5-25-9-15(24-17(13)25)26-10-19(20,21)4-6-30-18(26)28/h2-3,8-9,11,23H,4-7,10H2,1H3,(H2,22,27)/t11-/m0/s1
InChIKeyVMZZYFFYPZSKFT-NSHDSACASA-N
MW421.40 g/mol
LogP2.21
Rot. Bonds4

About (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

(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 (PubChem CID 174994019) has the molecular formula C19H21F2N5O4 and a molecular weight of 421.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174994019
Molecular FormulaC19H21F2N5O4
Molecular Weight421.40 g/mol
Exact Mass421.16
IUPAC Name(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
SMILESC[C@H](Nc1ccc2c(c1)OCCn1cc(N3CC(F)(F)CCOC3=O)nc1-2)C(N)=O
InChIInChI=1S/C19H21F2N5O4/c1-11(16(22)27)23-12-2-3-13-14(8-12)29-7-5-25-9-15(24-17(13)25)26-10-19(20,21)4-6-30-18(26)28/h2-3,8-9,11,23H,4-7,10H2,1H3,(H2,22,27)/t11-/m0/s1
InChIKeyVMZZYFFYPZSKFT-NSHDSACASA-N
XLogP2.21
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174996502
(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
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-[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-[(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-[(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
2-[[2-[5-(difluoromethyl)-2,4-dioxoimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267332
(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 158515618
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Nc1ccc2c(c1)OCCn1cc(N3CC(F)(F)CCOC3=O)nc1-2)C(N)=O.
What is the InChIKey of (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?
The InChIKey is VMZZYFFYPZSKFT-NSHDSACASA-N. The full InChI is InChI=1S/C19H21F2N5O4/c1-11(16(22)27)23-12-2-3-13-14(8-12)29-7-5-25-9-15(24-17(13)25)26-10-19(20,21)4-6-30-18(26)28/h2-3,8-9,11,23H,4-7,10H2,1H3,(H2,22,27)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174994019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).