methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

C32H37FN4O5 — CID 143062359

IUPACmethyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
SMILESCOC(=O)C1Cc2cc(ccc2F)-c2ccc(OCc3ccccc3)c(c2)CC(N)C(=O)N[C@@H](CCCN)C(=O)N1C
InChIInChI=1S/C32H37FN4O5/c1-37-28(32(40)41-2)18-23-15-21(10-12-25(23)33)22-11-13-29(42-19-20-7-4-3-5-8-20)24(16-22)17-26(35)30(38)36-27(31(37)39)9-6-14-34/h3-5,7-8,10-13,15-16,26-28H,6,9,14,17-19,34-35H2,1-2H3,(H,36,38)/t26?,27-,28?/m0/s1
InChIKeyZFRPBEJKGQZJKT-XLQDAESGSA-N
MW576.67 g/mol
LogP2.72
Rot. Bonds7

About methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (PubChem CID 143062359) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
PubChem CID143062359
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC Namemethyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
SMILESCOC(=O)C1Cc2cc(ccc2F)-c2ccc(OCc3ccccc3)c(c2)CC(N)C(=O)N[C@@H](CCCN)C(=O)N1C
InChIInChI=1S/C32H37FN4O5/c1-37-28(32(40)41-2)18-23-15-21(10-12-25(23)33)22-11-13-29(42-19-20-7-4-3-5-8-20)24(16-22)17-26(35)30(38)36-27(31(37)39)9-6-14-34/h3-5,7-8,10-13,15-16,26-28H,6,9,14,17-19,34-35H2,1-2H3,(H,36,38)/t26?,27-,28?/m0/s1
InChIKeyZFRPBEJKGQZJKT-XLQDAESGSA-N
XLogP2.72
TPSA136.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
The IUPAC name of methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (CID 143062359) is methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.
What is the SMILES notation for methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
The canonical SMILES for methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is COC(=O)C1Cc2cc(ccc2F)-c2ccc(OCc3ccccc3)c(c2)CC(N)C(=O)N[C@@H](CCCN)C(=O)N1C.
What is the InChIKey of methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
The InChIKey is ZFRPBEJKGQZJKT-XLQDAESGSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-37-28(32(40)41-2)18-23-15-21(10-12-25(23)33)22-11-13-29(42-19-20-7-4-3-5-8-20)24(16-22)17-26(35)30(38)36-27(31(37)39)9-6-14-34/h3-5,7-8,10-13,15-16,26-28H,6,9,14,17-19,34-35H2,1-2H3,(H,36,38)/t26?,27-,28?/m0/s1.
What are the key properties of methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?
methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate has a molecular weight of 576.67 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-14-amino-11-(3-aminopropyl)-5-fluoro-9-methyl-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is sourced from PubChem (CID 143062359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).