(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155838106

IUPAC(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1CC1CC1
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-16-13-3-5-18(11-15-17-4-8-22-15)10-14(13)21-7-6-19(16)9-12-1-2-12;3-2(4,5)1(6)7/h4,8,12-14H,1-3,5-7,9-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyGHGLXOIRCSHJTD-DFQHDRSWSA-N
MW435.47 g/mol
LogP2.24
Rot. Bonds4

About (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155838106) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155838106
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1CC1CC1
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-16-13-3-5-18(11-15-17-4-8-22-15)10-14(13)21-7-6-19(16)9-12-1-2-12;3-2(4,5)1(6)7/h4,8,12-14H,1-3,5-7,9-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyGHGLXOIRCSHJTD-DFQHDRSWSA-N
XLogP2.24
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid 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

4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
Oxan-4-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834778
N-[[(1R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155835147
2-(2-Methoxyethyl)-4-(methoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155838006
1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155841191
Oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849465
1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854154
(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155869154
[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869816
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171693017
(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419281
(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419319

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155838106) is (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1CC1CC1.
What is the InChIKey of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is GHGLXOIRCSHJTD-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-16-13-3-5-18(11-15-17-4-8-22-15)10-14(13)21-7-6-19(16)9-12-1-2-12;3-2(4,5)1(6)7/h4,8,12-14H,1-3,5-7,9-11H2;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).