methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate

C29H24Cl2FN5O3 — CID 153472633

IUPACmethyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C(C(=O)OC)C1)c(F)c(=O)n2C
InChIInChI=1S/C29H24Cl2FN5O3/c1-33-23-13-12-21-25(34-23)27(24(32)28(38)35(21)2)36-14-15-37(22(16-36)29(39)40-3)26(17-4-8-19(30)9-5-17)18-6-10-20(31)11-7-18/h4-13,22,26H,14-16H2,2-3H3
InChIKeyZEEGVNCCCYPSCD-UHFFFAOYSA-N
MW580.45 g/mol
LogP5.38
Rot. Bonds5

About methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate

methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate (PubChem CID 153472633) has the molecular formula C29H24Cl2FN5O3 and a molecular weight of 580.45 g/mol. Its IUPAC name is methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
PubChem CID153472633
Molecular FormulaC29H24Cl2FN5O3
Molecular Weight580.45 g/mol
Exact Mass579.12
IUPAC Namemethyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C(C(=O)OC)C1)c(F)c(=O)n2C
InChIInChI=1S/C29H24Cl2FN5O3/c1-33-23-13-12-21-25(34-23)27(24(32)28(38)35(21)2)36-14-15-37(22(16-36)29(39)40-3)26(17-4-8-19(30)9-5-17)18-6-10-20(31)11-7-18/h4-13,22,26H,14-16H2,2-3H3
InChIKeyZEEGVNCCCYPSCD-UHFFFAOYSA-N
XLogP5.38
TPSA72.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 153472719
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466099
4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153472381
propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146466219
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146529400
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
CID 147563431
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane
CID 161163862
4-[(3R)-4-[(5-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 148667054
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 153472472
3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
CID 160803059
4-[(3R)-4-[(3-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153472746
(4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
CID 170685615

Frequently Asked Questions

What is the IUPAC name of methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
The IUPAC name of methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate (CID 153472633) is methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C(C(=O)OC)C1)c(F)c(=O)n2C.
What is the InChIKey of methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
The InChIKey is ZEEGVNCCCYPSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O3/c1-33-23-13-12-21-25(34-23)27(24(32)28(38)35(21)2)36-14-15-37(22(16-36)29(39)40-3)26(17-4-8-19(30)9-5-17)18-6-10-20(31)11-7-18/h4-13,22,26H,14-16H2,2-3H3.
What are the key properties of methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate has a molecular weight of 580.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate is sourced from PubChem (CID 153472633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).