(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

C23H28FN5O4 — CID 170038537

IUPAC(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCCN1C(=O)c2c(OC)c(=O)c(C(=O)NCc3ccc(C)nc3F)cn2N2CC[C@H](C)C[C@@H]12
InChIInChI=1S/C23H28FN5O4/c1-5-27-17-10-13(2)8-9-28(17)29-12-16(19(30)20(33-4)18(29)23(27)32)22(31)25-11-15-7-6-14(3)26-21(15)24/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,25,31)/t13-,17-/m0/s1
InChIKeyNDVCQNDWXUYKAH-GUYCJALGSA-N
MW457.51 g/mol
LogP1.80
Rot. Bonds5

About (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (PubChem CID 170038537) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
PubChem CID170038537
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCCN1C(=O)c2c(OC)c(=O)c(C(=O)NCc3ccc(C)nc3F)cn2N2CC[C@H](C)C[C@@H]12
InChIInChI=1S/C23H28FN5O4/c1-5-27-17-10-13(2)8-9-28(17)29-12-16(19(30)20(33-4)18(29)23(27)32)22(31)25-11-15-7-6-14(3)26-21(15)24/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,25,31)/t13-,17-/m0/s1
InChIKeyNDVCQNDWXUYKAH-GUYCJALGSA-N
XLogP1.80
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037836
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037751
(10S,11S,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-11-fluoro-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169025897
(10R,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 169025908
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate
CID 155259008
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
N-[(2,4-difluorophenyl)methyl]-6'-methoxy-2,3,10'-trimethyl-5',8'-dioxospiro[1,2,4-oxadiazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236937
N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-13-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 175768900
N-[(3,5-dimethoxyphenyl)methyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 1457746

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (CID 170038537) is (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is CCN1C(=O)c2c(OC)c(=O)c(C(=O)NCc3ccc(C)nc3F)cn2N2CC[C@H](C)C[C@@H]12.
What is the InChIKey of (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is NDVCQNDWXUYKAH-GUYCJALGSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-5-27-17-10-13(2)8-9-28(17)29-12-16(19(30)20(33-4)18(29)23(27)32)22(31)25-11-15-7-6-14(3)26-21(15)24/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,25,31)/t13-,17-/m0/s1.
What are the key properties of (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 170038537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).