N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

C26H21F3N6O5 — CID 146465015

IUPACN-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESCNC(=O)N1CC2(C1)C(=O)N(c1ccc3oc(=O)ccc3c1)CC(=O)N2Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C26H21F3N6O5/c1-30-23(39)33-13-24(14-33)22(38)34(18-7-8-19-16(10-18)4-9-21(37)40-19)12-20(36)35(24)11-15-2-5-17(6-3-15)25(31-32-25)26(27,28)29/h2-10H,11-14H2,1H3,(H,30,39)
InChIKeyKVXWKZFOYPIVEB-UHFFFAOYSA-N
MW554.49 g/mol
LogP2.74
Rot. Bonds4

About N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (PubChem CID 146465015) has the molecular formula C26H21F3N6O5 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
PubChem CID146465015
Molecular FormulaC26H21F3N6O5
Molecular Weight554.49 g/mol
Exact Mass554.15
IUPAC NameN-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESCNC(=O)N1CC2(C1)C(=O)N(c1ccc3oc(=O)ccc3c1)CC(=O)N2Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C26H21F3N6O5/c1-30-23(39)33-13-24(14-33)22(38)34(18-7-8-19-16(10-18)4-9-21(37)40-19)12-20(36)35(24)11-15-2-5-17(6-3-15)25(31-32-25)26(27,28)29/h2-10H,11-14H2,1H3,(H,30,39)
InChIKeyKVXWKZFOYPIVEB-UHFFFAOYSA-N
XLogP2.74
TPSA127.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (CID 146465015) is N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is CNC(=O)N1CC2(C1)C(=O)N(c1ccc3oc(=O)ccc3c1)CC(=O)N2Cc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is KVXWKZFOYPIVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O5/c1-30-23(39)33-13-24(14-33)22(38)34(18-7-8-19-16(10-18)4-9-21(37)40-19)12-20(36)35(24)11-15-2-5-17(6-3-15)25(31-32-25)26(27,28)29/h2-10H,11-14H2,1H3,(H,30,39).
What are the key properties of N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 554.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6,9-dioxo-8-(2-oxochromen-6-yl)-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 146465015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).