(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C22H20F4N4O2S — CID 154991305

IUPAC(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@@H](Cc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H20F4N4O2S/c1-30-11-19-16(21(30)22(31)28-15-9-17(24)20(26)18(25)10-15)7-6-14(29-33(19,27)32)8-12-2-4-13(23)5-3-12/h2-5,9-11,14H,6-8H2,1H3,(H,28,31)(H2,27,29,32)/t14-,33?/m1/s1
InChIKeyDPEGTICFVPGUKV-PXYRPBPISA-N
MW480.49 g/mol
LogP4.30
Rot. Bonds4

About (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154991305) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID154991305
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@@H](Cc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H20F4N4O2S/c1-30-11-19-16(21(30)22(31)28-15-9-17(24)20(26)18(25)10-15)7-6-14(29-33(19,27)32)8-12-2-4-13(23)5-3-12/h2-5,9-11,14H,6-8H2,1H3,(H,28,31)(H2,27,29,32)/t14-,33?/m1/s1
InChIKeyDPEGTICFVPGUKV-PXYRPBPISA-N
XLogP4.30
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-benzyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607711
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167697025
(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991292
1-imino-3-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426172
(3R)-N-(3,4-difluorophenyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607521
(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
CID 157465427
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991277
[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol
CID 166839024
(3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991308

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154991305) is (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](Cc2ccc(F)cc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is DPEGTICFVPGUKV-PXYRPBPISA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-30-11-19-16(21(30)22(31)28-15-9-17(24)20(26)18(25)10-15)7-6-14(29-33(19,27)32)8-12-2-4-13(23)5-3-12/h2-5,9-11,14H,6-8H2,1H3,(H,28,31)(H2,27,29,32)/t14-,33?/m1/s1.
What are the key properties of (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154991305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).