methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate

C22H27F2N3O3 — CID 58054269

IUPACmethyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C22H27F2N3O3/c1-22(2,3)18(21(29)30-4)26-20(28)17-16-8-6-5-7-11-27(16)19(25-17)13-9-10-14(23)15(24)12-13/h9-10,12,18H,5-8,11H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyPDLSEXXBSQWRGV-GOSISDBHSA-N
MW419.47 g/mol
LogP3.87
Rot. Bonds4

About methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 58054269) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID58054269
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Namemethyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C22H27F2N3O3/c1-22(2,3)18(21(29)30-4)26-20(28)17-16-8-6-5-7-11-27(16)19(25-17)13-9-10-14(23)15(24)12-13/h9-10,12,18H,5-8,11H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyPDLSEXXBSQWRGV-GOSISDBHSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate (CID 58054269) is methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is PDLSEXXBSQWRGV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-22(2,3)18(21(29)30-4)26-20(28)17-16-8-6-5-7-11-27(16)19(25-17)13-9-10-14(23)15(24)12-13/h9-10,12,18H,5-8,11H2,1-4H3,(H,26,28)/t18-/m1/s1.
What are the key properties of methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 419.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 58054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).