ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

C32H31ClF2N4O5 — CID 129102399

IUPACethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
SMILESCCOC(=O)C1CCCC[C@H](C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c2cc(ccn2)-c2cc(F)ccc2N1
InChIInChI=1S/C32H31ClF2N4O5/c1-2-43-30(41)25-6-4-3-5-20(26-15-18(11-13-36-26)21-16-19(34)7-9-23(21)37-25)29(40)39-14-12-32(17-39)27-24(38-31(42)44-32)10-8-22(33)28(27)35/h7-11,13,15-16,20,25,37H,2-6,12,14,17H2,1H3,(H,38,42)/t20-,25?,32-/m0/s1
InChIKeyIPLMUPPTRGCWHU-NYERODLKSA-N
MW625.07 g/mol
LogP6.37
Rot. Bonds3

About ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (PubChem CID 129102399) has the molecular formula C32H31ClF2N4O5 and a molecular weight of 625.07 g/mol. Its IUPAC name is ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
PubChem CID129102399
Molecular FormulaC32H31ClF2N4O5
Molecular Weight625.07 g/mol
Exact Mass624.20
IUPAC Nameethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
SMILESCCOC(=O)C1CCCC[C@H](C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c2cc(ccn2)-c2cc(F)ccc2N1
InChIInChI=1S/C32H31ClF2N4O5/c1-2-43-30(41)25-6-4-3-5-20(26-15-18(11-13-36-26)21-16-19(34)7-9-23(21)37-25)29(40)39-14-12-32(17-39)27-24(38-31(42)44-32)10-8-22(33)28(27)35/h7-11,13,15-16,20,25,37H,2-6,12,14,17H2,1H3,(H,38,42)/t20-,25?,32-/m0/s1
InChIKeyIPLMUPPTRGCWHU-NYERODLKSA-N
XLogP6.37
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.07
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
The IUPAC name of ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (CID 129102399) is ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.
What is the SMILES notation for ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
The canonical SMILES for ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is CCOC(=O)C1CCCC[C@H](C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c2cc(ccn2)-c2cc(F)ccc2N1.
What is the InChIKey of ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
The InChIKey is IPLMUPPTRGCWHU-NYERODLKSA-N. The full InChI is InChI=1S/C32H31ClF2N4O5/c1-2-43-30(41)25-6-4-3-5-20(26-15-18(11-13-36-26)21-16-19(34)7-9-23(21)37-25)29(40)39-14-12-32(17-39)27-24(38-31(42)44-32)10-8-22(33)28(27)35/h7-11,13,15-16,20,25,37H,2-6,12,14,17H2,1H3,(H,38,42)/t20-,25?,32-/m0/s1.
What are the key properties of ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?
ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate has a molecular weight of 625.07 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is sourced from PubChem (CID 129102399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).