N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide

C17H16F3N3O4 — CID 145471050

IUPACN-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide
SMILESCCC(=O)NCC1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C17H16F3N3O4/c1-3-12(24)21-6-11-10-4-7-9(23(10)16(26)27-11)5-8(18)14-13(7)17(19,20)15(25)22(14)2/h5,10-11H,3-4,6H2,1-2H3,(H,21,24)/t10-,11?/m0/s1
InChIKeySIRADYRYVQBGTE-VUWPPUDQSA-N
MW383.33 g/mol
LogP1.67
Rot. Bonds3

About N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide

N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide (PubChem CID 145471050) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide
PubChem CID145471050
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC NameN-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide
SMILESCCC(=O)NCC1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C17H16F3N3O4/c1-3-12(24)21-6-11-10-4-7-9(23(10)16(26)27-11)5-8(18)14-13(7)17(19,20)15(25)22(14)2/h5,10-11H,3-4,6H2,1-2H3,(H,21,24)/t10-,11?/m0/s1
InChIKeySIRADYRYVQBGTE-VUWPPUDQSA-N
XLogP1.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide?
The IUPAC name of N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide (CID 145471050) is N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide.
What is the SMILES notation for N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide?
The canonical SMILES for N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide is CCC(=O)NCC1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)C(F)(F)C(=O)N4C.
What is the InChIKey of N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide?
The InChIKey is SIRADYRYVQBGTE-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-3-12(24)21-6-11-10-4-7-9(23(10)16(26)27-11)5-8(18)14-13(7)17(19,20)15(25)22(14)2/h5,10-11H,3-4,6H2,1-2H3,(H,21,24)/t10-,11?/m0/s1.
What are the key properties of N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide?
N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide has a molecular weight of 383.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide is sourced from PubChem (CID 145471050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).