(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide

C21H21F2N5O4 — CID 176524791

IUPAC(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide
SMILESC[C@H](Nc1cc2c(c3c1CC3)-c1nc(N3C(=C=O)OC[C@H]3C(F)F)cn1CCO2)C(N)=O
InChIInChI=1S/C21H21F2N5O4/c1-10(20(24)30)25-13-6-15-18(12-3-2-11(12)13)21-26-16(7-27(21)4-5-31-15)28-14(19(22)23)9-32-17(28)8-29/h6-7,10,14,19,25H,2-5,9H2,1H3,(H2,24,30)/t10-,14-/m0/s1
InChIKeyOXZVYJNXTTZZDO-HZMBPMFUSA-N
MW445.43 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide

(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide (PubChem CID 176524791) has the molecular formula C21H21F2N5O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide
PubChem CID176524791
Molecular FormulaC21H21F2N5O4
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide
SMILESC[C@H](Nc1cc2c(c3c1CC3)-c1nc(N3C(=C=O)OC[C@H]3C(F)F)cn1CCO2)C(N)=O
InChIInChI=1S/C21H21F2N5O4/c1-10(20(24)30)25-13-6-15-18(12-3-2-11(12)13)21-26-16(7-27(21)4-5-31-15)28-14(19(22)23)9-32-17(28)8-29/h6-7,10,14,19,25H,2-5,9H2,1H3,(H2,24,30)/t10-,14-/m0/s1
InChIKeyOXZVYJNXTTZZDO-HZMBPMFUSA-N
XLogP1.47
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524737
(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-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 176524787
(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-[[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
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-[(3S)-3-(difluoromethyl)-5-oxomorpholin-4-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 146267391
(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
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
2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
CID 146267273
(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-[[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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide (CID 176524791) is (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide is C[C@H](Nc1cc2c(c3c1CC3)-c1nc(N3C(=C=O)OC[C@H]3C(F)F)cn1CCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide?
The InChIKey is OXZVYJNXTTZZDO-HZMBPMFUSA-N. The full InChI is InChI=1S/C21H21F2N5O4/c1-10(20(24)30)25-13-6-15-18(12-3-2-11(12)13)21-26-16(7-27(21)4-5-31-15)28-14(19(22)23)9-32-17(28)8-29/h6-7,10,14,19,25H,2-5,9H2,1H3,(H2,24,30)/t10-,14-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide?
(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide has a molecular weight of 445.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatetracyclo[8.6.0.02,6.013,16]hexadeca-1(10),2,4,11,13(16)-pentaen-12-yl]amino]propanamide is sourced from PubChem (CID 176524791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).