(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C25H24FN3O5 — CID 67946779

IUPAC(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1CN(C)c2c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H24FN3O5/c1-14-11-28(2)21-19(18(26)10-16-20(21)29(14)12-17(22(16)30)23(31)32)25(8-9-25)27-24(33)34-13-15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11,13H2,1-2H3,(H,27,33)(H,31,32)/t14-/m0/s1
InChIKeyZJKYZWUBWZRCSO-AWEZNQCLSA-N
MW465.48 g/mol
LogP3.77
Rot. Bonds5

About (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 67946779) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID67946779
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1CN(C)c2c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H24FN3O5/c1-14-11-28(2)21-19(18(26)10-16-20(21)29(14)12-17(22(16)30)23(31)32)25(8-9-25)27-24(33)34-13-15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11,13H2,1-2H3,(H,27,33)(H,31,32)/t14-/m0/s1
InChIKeyZJKYZWUBWZRCSO-AWEZNQCLSA-N
XLogP3.77
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

ethyl 7-fluoro-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopropane]-11-carboxylate
CID 10074388
ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate
CID 139671269
ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 10480187
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157
(2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170438622
(2R)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 10041563
ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
CID 15670800
1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-4-oxoquinoline-3-carboxylic acid
CID 19072250
7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57134514
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
ethyl 7-fluoro-2-methyl-10-oxo-6-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 14576665
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 67946779) is (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1CN(C)c2c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is ZJKYZWUBWZRCSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24FN3O5/c1-14-11-28(2)21-19(18(26)10-16-20(21)29(14)12-17(22(16)30)23(31)32)25(8-9-25)27-24(33)34-13-15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11,13H2,1-2H3,(H,27,33)(H,31,32)/t14-/m0/s1.
What are the key properties of (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 67946779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).