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

C27H23F3N6O4 — CID 167681413

IUPACN-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESC=C1C=Cc2cc(N3CC(=O)N(Cc4ccc(C5(C(F)(F)F)N=N5)cc4)C4(CN(C(=O)NC)C4)C3=O)ccc2O1
InChIInChI=1S/C27H23F3N6O4/c1-16-3-6-18-11-20(9-10-21(18)40-16)35-13-22(37)36(25(23(35)38)14-34(15-25)24(39)31-2)12-17-4-7-19(8-5-17)26(32-33-26)27(28,29)30/h3-11H,1,12-15H2,2H3,(H,31,39)
InChIKeyVPDICHKWOSAESX-UHFFFAOYSA-N
MW552.51 g/mol
LogP3.56
Rot. Bonds4

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

N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (PubChem CID 167681413) has the molecular formula C27H23F3N6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
PubChem CID167681413
Molecular FormulaC27H23F3N6O4
Molecular Weight552.51 g/mol
Exact Mass552.17
IUPAC NameN-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESC=C1C=Cc2cc(N3CC(=O)N(Cc4ccc(C5(C(F)(F)F)N=N5)cc4)C4(CN(C(=O)NC)C4)C3=O)ccc2O1
InChIInChI=1S/C27H23F3N6O4/c1-16-3-6-18-11-20(9-10-21(18)40-16)35-13-22(37)36(25(23(35)38)14-34(15-25)24(39)31-2)12-17-4-7-19(8-5-17)26(32-33-26)27(28,29)30/h3-11H,1,12-15H2,2H3,(H,31,39)
InChIKeyVPDICHKWOSAESX-UHFFFAOYSA-N
XLogP3.56
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (CID 167681413) is N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-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-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is C=C1C=Cc2cc(N3CC(=O)N(Cc4ccc(C5(C(F)(F)F)N=N5)cc4)C4(CN(C(=O)NC)C4)C3=O)ccc2O1.
What is the InChIKey of N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is VPDICHKWOSAESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O4/c1-16-3-6-18-11-20(9-10-21(18)40-16)35-13-22(37)36(25(23(35)38)14-34(15-25)24(39)31-2)12-17-4-7-19(8-5-17)26(32-33-26)27(28,29)30/h3-11H,1,12-15H2,2H3,(H,31,39).
What are the key properties of N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 552.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-(2-methylidenechromen-6-yl)-6,9-dioxo-5-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 167681413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).