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

C33H35F2N5O5 — CID 164514779

IUPACN-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-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)c2F)cc(F)c1CN[C@@H]1CCC(=O)NC1
InChIInChI=1S/C33H35F2N5O5/c1-18-21(7-6-10-27(18)38-31(42)25-17-39(2)33(44)40(3)32(25)43)23-9-5-8-22(30(23)35)19-13-26(34)24(28(14-19)45-4)16-36-20-11-12-29(41)37-15-20/h5-10,13-14,20,25,36H,11-12,15-17H2,1-4H3,(H,37,41)(H,38,42)/t20-,25?/m1/s1
InChIKeySUPNLAGBEMDSPK-VGOKPJQXSA-N
MW619.67 g/mol
LogP4.06
Rot. Bonds8

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

N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514779) has the molecular formula C33H35F2N5O5 and a molecular weight of 619.67 g/mol. Its IUPAC name is N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
PubChem CID164514779
Molecular FormulaC33H35F2N5O5
Molecular Weight619.67 g/mol
Exact Mass619.26
IUPAC NameN-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-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)c2F)cc(F)c1CN[C@@H]1CCC(=O)NC1
InChIInChI=1S/C33H35F2N5O5/c1-18-21(7-6-10-27(18)38-31(42)25-17-39(2)33(44)40(3)32(25)43)23-9-5-8-22(30(23)35)19-13-26(34)24(28(14-19)45-4)16-36-20-11-12-29(41)37-15-20/h5-10,13-14,20,25,36H,11-12,15-17H2,1-4H3,(H,37,41)(H,38,42)/t20-,25?/m1/s1
InChIKeySUPNLAGBEMDSPK-VGOKPJQXSA-N
XLogP4.06
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164514779) is N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-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)c2F)cc(F)c1CN[C@@H]1CCC(=O)NC1.
What is the InChIKey of N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is SUPNLAGBEMDSPK-VGOKPJQXSA-N. The full InChI is InChI=1S/C33H35F2N5O5/c1-18-21(7-6-10-27(18)38-31(42)25-17-39(2)33(44)40(3)32(25)43)23-9-5-8-22(30(23)35)19-13-26(34)24(28(14-19)45-4)16-36-20-11-12-29(41)37-15-20/h5-10,13-14,20,25,36H,11-12,15-17H2,1-4H3,(H,37,41)(H,38,42)/t20-,25?/m1/s1.
What are the key properties of N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 619.67 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).