tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

C39H44ClFN8O4 — CID 153292255

IUPACtert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C39H44ClFN8O4/c1-23(2)30-35(31(24(3)4)44-22-43-30)49-36-26(21-27(40)32(45-36)25-13-10-11-14-28(25)41)34(33(42-8)37(49)51)48-19-17-47(18-20-48)29(50)15-12-16-46(9)38(52)53-39(5,6)7/h10-15,21-24H,16-20H2,1-7,9H3/b15-12+
InChIKeyJKRUEYHYULWTCS-NTCAYCPXSA-N
MW743.28 g/mol
LogP7.50
Rot. Bonds8

About tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (PubChem CID 153292255) has the molecular formula C39H44ClFN8O4 and a molecular weight of 743.28 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
PubChem CID153292255
Molecular FormulaC39H44ClFN8O4
Molecular Weight743.28 g/mol
Exact Mass742.32
IUPAC Nametert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C39H44ClFN8O4/c1-23(2)30-35(31(24(3)4)44-22-43-30)49-36-26(21-27(40)32(45-36)25-13-10-11-14-28(25)41)34(33(42-8)37(49)51)48-19-17-47(18-20-48)29(50)15-12-16-46(9)38(52)53-39(5,6)7/h10-15,21-24H,16-20H2,1-7,9H3/b15-12+
InChIKeyJKRUEYHYULWTCS-NTCAYCPXSA-N
XLogP7.50
TPSA118.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.28
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (CID 153292255) is tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is [C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.
What is the InChIKey of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
The InChIKey is JKRUEYHYULWTCS-NTCAYCPXSA-N. The full InChI is InChI=1S/C39H44ClFN8O4/c1-23(2)30-35(31(24(3)4)44-22-43-30)49-36-26(21-27(40)32(45-36)25-13-10-11-14-28(25)41)34(33(42-8)37(49)51)48-19-17-47(18-20-48)29(50)15-12-16-46(9)38(52)53-39(5,6)7/h10-15,21-24H,16-20H2,1-7,9H3/b15-12+.
What are the key properties of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?
tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate has a molecular weight of 743.28 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 153292255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).