N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

C34H38FN5O5 — CID 164514859

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC(=O)NC1
InChIInChI=1S/C34H38FN5O5/c1-19-23(21-14-28(35)26(30(15-21)45-5)17-36-22-12-13-31(41)37-16-22)8-6-9-24(19)25-10-7-11-29(20(25)2)38-32(42)27-18-39(3)34(44)40(4)33(27)43/h6-11,14-15,22,27,36H,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)/t22-,27?/m1/s1
InChIKeyFRTRADFGPQDAHI-XVPAFAEQSA-N
MW615.71 g/mol
LogP4.23
Rot. Bonds8

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514859) has the molecular formula C34H38FN5O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
PubChem CID164514859
Molecular FormulaC34H38FN5O5
Molecular Weight615.71 g/mol
Exact Mass615.29
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC(=O)NC1
InChIInChI=1S/C34H38FN5O5/c1-19-23(21-14-28(35)26(30(15-21)45-5)17-36-22-12-13-31(41)37-16-22)8-6-9-24(19)25-10-7-11-29(20(25)2)38-32(42)27-18-39(3)34(44)40(4)33(27)43/h6-11,14-15,22,27,36H,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)/t22-,27?/m1/s1
InChIKeyFRTRADFGPQDAHI-XVPAFAEQSA-N
XLogP4.23
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.71
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164514859) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC(=O)NC1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is FRTRADFGPQDAHI-XVPAFAEQSA-N. The full InChI is InChI=1S/C34H38FN5O5/c1-19-23(21-14-28(35)26(30(15-21)45-5)17-36-22-12-13-31(41)37-16-22)8-6-9-24(19)25-10-7-11-29(20(25)2)38-32(42)27-18-39(3)34(44)40(4)33(27)43/h6-11,14-15,22,27,36H,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)/t22-,27?/m1/s1.
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 615.71 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).