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

C26H27FN4O6 — CID 14576665

IUPACethyl 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
SMILESCCOC(=O)c1cn2c3c(c(N4CCC(NC(=O)OCc5ccccc5)C4)c(F)cc3c1=O)OCN2C
InChIInChI=1S/C26H27FN4O6/c1-3-35-25(33)19-13-31-21-18(23(19)32)11-20(27)22(24(21)37-15-29(31)2)30-10-9-17(12-30)28-26(34)36-14-16-7-5-4-6-8-16/h4-8,11,13,17H,3,9-10,12,14-15H2,1-2H3,(H,28,34)
InChIKeyVEDRGWDCLJEIBE-UHFFFAOYSA-N
MW510.52 g/mol
LogP2.74
Rot. Bonds6

About 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

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 (PubChem CID 14576665) has the molecular formula C26H27FN4O6 and a molecular weight of 510.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID14576665
Molecular FormulaC26H27FN4O6
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cn2c3c(c(N4CCC(NC(=O)OCc5ccccc5)C4)c(F)cc3c1=O)OCN2C
InChIInChI=1S/C26H27FN4O6/c1-3-35-25(33)19-13-31-21-18(23(19)32)11-20(27)22(24(21)37-15-29(31)2)30-10-9-17(12-30)28-26(34)36-14-16-7-5-4-6-8-16/h4-8,11,13,17H,3,9-10,12,14-15H2,1-2H3,(H,28,34)
InChIKeyVEDRGWDCLJEIBE-UHFFFAOYSA-N
XLogP2.74
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14576633
ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate
CID 10864991
6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67084499
7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19853376
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 14576609
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
6-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14988969
7-fluoro-6-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 68581433
7-fluoro-2-methyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;3-methyl-1,2-oxazol-5-amine
CID 143855101
(2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170194549
6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67769692
7-fluoro-6-[3-(furan-2-carbonylimino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 163850124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cn2c3c(c(N4CCC(NC(=O)OCc5ccccc5)C4)c(F)cc3c1=O)OCN2C.
What is the InChIKey of 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?
The InChIKey is VEDRGWDCLJEIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O6/c1-3-35-25(33)19-13-31-21-18(23(19)32)11-20(27)22(24(21)37-15-29(31)2)30-10-9-17(12-30)28-26(34)36-14-16-7-5-4-6-8-16/h4-8,11,13,17H,3,9-10,12,14-15H2,1-2H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 510.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14576665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).