(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide

C27H31FN8O4 — CID 10506860

IUPAC(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
SMILESC[C@@H]1Nc2nc(nc(Oc3ccc(F)cc3)n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H31FN8O4/c1-16-23(38)33-21(15-17-7-3-2-4-8-17)24(39)32-20(22(29)37)9-5-6-14-30-25-34-26(31-16)36-27(35-25)40-19-12-10-18(28)11-13-19/h2-4,7-8,10-13,16,20-21H,5-6,9,14-15H2,1H3,(H2,29,37)(H,32,39)(H,33,38)(H2,30,31,34,35,36)/t16-,20+,21-/m0/s1
InChIKeyURFPHAPCQVBHLC-DQLDELGASA-N
MW550.60 g/mol
LogP1.90
Rot. Bonds5

About (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide

(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide (PubChem CID 10506860) has the molecular formula C27H31FN8O4 and a molecular weight of 550.60 g/mol. Its IUPAC name is (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
PubChem CID10506860
Molecular FormulaC27H31FN8O4
Molecular Weight550.60 g/mol
Exact Mass550.25
IUPAC Name(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
SMILESC[C@@H]1Nc2nc(nc(Oc3ccc(F)cc3)n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H31FN8O4/c1-16-23(38)33-21(15-17-7-3-2-4-8-17)24(39)32-20(22(29)37)9-5-6-14-30-25-34-26(31-16)36-27(35-25)40-19-12-10-18(28)11-13-19/h2-4,7-8,10-13,16,20-21H,5-6,9,14-15H2,1H3,(H2,29,37)(H,32,39)(H,33,38)(H2,30,31,34,35,36)/t16-,20+,21-/m0/s1
InChIKeyURFPHAPCQVBHLC-DQLDELGASA-N
XLogP1.90
TPSA173.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide with MolForge

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Related Compounds

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CID 10527981
(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10839780
(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10791012
(3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide
CID 101250270
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
CID 10842848
(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593379
(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
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9-(4-aminobutyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
The IUPAC name of (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide (CID 10506860) is (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide.
What is the SMILES notation for (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
The canonical SMILES for (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide is C[C@@H]1Nc2nc(nc(Oc3ccc(F)cc3)n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
The InChIKey is URFPHAPCQVBHLC-DQLDELGASA-N. The full InChI is InChI=1S/C27H31FN8O4/c1-16-23(38)33-21(15-17-7-3-2-4-8-17)24(39)32-20(22(29)37)9-5-6-14-30-25-34-26(31-16)36-27(35-25)40-19-12-10-18(28)11-13-19/h2-4,7-8,10-13,16,20-21H,5-6,9,14-15H2,1H3,(H2,29,37)(H,32,39)(H,33,38)(H2,30,31,34,35,36)/t16-,20+,21-/m0/s1.
What are the key properties of (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?
(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide is sourced from PubChem (CID 10506860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).