N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

C33H36ClFN4O5 — CID 164514983

IUPACN-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]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)c2Cl)cc(F)c1CN[C@H]1CCC[C@H]1O
InChIInChI=1S/C33H36ClFN4O5/c1-18-20(8-6-11-26(18)37-31(41)24-17-38(2)33(43)39(3)32(24)42)22-10-5-9-21(30(22)34)19-14-25(35)23(29(15-19)44-4)16-36-27-12-7-13-28(27)40/h5-6,8-11,14-15,24,27-28,36,40H,7,12-13,16-17H2,1-4H3,(H,37,41)/t24?,27-,28+/m0/s1
InChIKeyXGDWQDWKVZBTIY-SCXVOSTRSA-N
MW623.13 g/mol
LogP5.21
Rot. Bonds8

About N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514983) has the molecular formula C33H36ClFN4O5 and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
PubChem CID164514983
Molecular FormulaC33H36ClFN4O5
Molecular Weight623.13 g/mol
Exact Mass622.24
IUPAC NameN-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]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)c2Cl)cc(F)c1CN[C@H]1CCC[C@H]1O
InChIInChI=1S/C33H36ClFN4O5/c1-18-20(8-6-11-26(18)37-31(41)24-17-38(2)33(43)39(3)32(24)42)22-10-5-9-21(30(22)34)19-14-25(35)23(29(15-19)44-4)16-36-27-12-7-13-28(27)40/h5-6,8-11,14-15,24,27-28,36,40H,7,12-13,16-17H2,1-4H3,(H,37,41)/t24?,27-,28+/m0/s1
InChIKeyXGDWQDWKVZBTIY-SCXVOSTRSA-N
XLogP5.21
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.13
LogP ≤ 55.21
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-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]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-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164514983) is N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]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)c2Cl)cc(F)c1CN[C@H]1CCC[C@H]1O.
What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is XGDWQDWKVZBTIY-SCXVOSTRSA-N. The full InChI is InChI=1S/C33H36ClFN4O5/c1-18-20(8-6-11-26(18)37-31(41)24-17-38(2)33(43)39(3)32(24)42)22-10-5-9-21(30(22)34)19-14-25(35)23(29(15-19)44-4)16-36-27-12-7-13-28(27)40/h5-6,8-11,14-15,24,27-28,36,40H,7,12-13,16-17H2,1-4H3,(H,37,41)/t24?,27-,28+/m0/s1.
What are the key properties of N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?
N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 623.13 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).