methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate

C21H18F2N2O3 — CID 177195761

IUPACmethyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(c1)CCNc1cccc(OCc3cc(F)cc(F)c3)c1-2
InChIInChI=1S/C21H18F2N2O3/c1-27-21(26)14-9-18-20-17(24-5-6-25(18)11-14)3-2-4-19(20)28-12-13-7-15(22)10-16(23)8-13/h2-4,7-11,24H,5-6,12H2,1H3
InChIKeyANUFAFJLAAMVHB-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.22
Rot. Bonds4

About methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate

methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate (PubChem CID 177195761) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate
PubChem CID177195761
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Namemethyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(c1)CCNc1cccc(OCc3cc(F)cc(F)c3)c1-2
InChIInChI=1S/C21H18F2N2O3/c1-27-21(26)14-9-18-20-17(24-5-6-25(18)11-14)3-2-4-19(20)28-12-13-7-15(22)10-16(23)8-13/h2-4,7-11,24H,5-6,12H2,1H3
InChIKeyANUFAFJLAAMVHB-UHFFFAOYSA-N
XLogP4.22
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate with MolForge

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Related Compounds

methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate
CID 177195833
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CID 69292514
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methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3,5-dichloro-4-[(3-fluorophenyl)methoxy]benzoate
CID 91682725
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22195741
methyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]benzoate
CID 42227239

Frequently Asked Questions

What is the IUPAC name of methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate?
The IUPAC name of methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate (CID 177195761) is methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate.
What is the SMILES notation for methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate?
The canonical SMILES for methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate is COC(=O)c1cc2n(c1)CCNc1cccc(OCc3cc(F)cc(F)c3)c1-2.
What is the InChIKey of methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate?
The InChIKey is ANUFAFJLAAMVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-27-21(26)14-9-18-20-17(24-5-6-25(18)11-14)3-2-4-19(20)28-12-13-7-15(22)10-16(23)8-13/h2-4,7-11,24H,5-6,12H2,1H3.
What are the key properties of methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate?
methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(3,5-difluorophenyl)methoxy]-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepine-2-carboxylate is sourced from PubChem (CID 177195761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).