6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C28H36FN5O4 — CID 134155178

IUPAC6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESCC1C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ncccc2OCCNC(C2CC2)C(=O)N1C
InChIInChI=1S/C28H36FN5O4/c1-18-26(35)33-23(17-19-7-11-21(29)12-8-19)27(36)32-14-3-5-22-24(6-4-13-30-22)38-16-15-31-25(20-9-10-20)28(37)34(18)2/h4,6-8,11-13,18,20,23,25,31H,3,5,9-10,14-17H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyAVLZMCWGUMOQMM-UHFFFAOYSA-N
MW525.63 g/mol
LogP1.60
Rot. Bonds3

About 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 134155178) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

Compound Name6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
PubChem CID134155178
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Name6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESCC1C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ncccc2OCCNC(C2CC2)C(=O)N1C
InChIInChI=1S/C28H36FN5O4/c1-18-26(35)33-23(17-19-7-11-21(29)12-8-19)27(36)32-14-3-5-22-24(6-4-13-30-22)38-16-15-31-25(20-9-10-20)28(37)34(18)2/h4,6-8,11-13,18,20,23,25,31H,3,5,9-10,14-17H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyAVLZMCWGUMOQMM-UHFFFAOYSA-N
XLogP1.60
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The IUPAC name of 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 134155178) is 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.
What is the SMILES notation for 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The canonical SMILES for 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CC1C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ncccc2OCCNC(C2CC2)C(=O)N1C.
What is the InChIKey of 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The InChIKey is AVLZMCWGUMOQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-18-26(35)33-23(17-19-7-11-21(29)12-8-19)27(36)32-14-3-5-22-24(6-4-13-30-22)38-16-15-31-25(20-9-10-20)28(37)34(18)2/h4,6-8,11-13,18,20,23,25,31H,3,5,9-10,14-17H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 525.63 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 134155178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).