(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

C22H21BrClFN4O — CID 146250778

IUPAC(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESC[C@@H]1CN2c3ncnc4c(F)c(Br)c(Cl)c(c34)OCC[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C22H21BrClFN4O/c1-13-9-29-15(11-28(13)10-14-5-3-2-4-6-14)7-8-30-21-16-20(26-12-27-22(16)29)19(25)17(23)18(21)24/h2-6,12-13,15H,7-11H2,1H3/t13-,15-/m1/s1
InChIKeyDOKOULRWVPJRNZ-UKRRQHHQSA-N
MW491.79 g/mol
LogP5.05
Rot. Bonds2

About (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (PubChem CID 146250778) has the molecular formula C22H21BrClFN4O and a molecular weight of 491.79 g/mol. Its IUPAC name is (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.

Molecular Properties

Compound Name(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
PubChem CID146250778
Molecular FormulaC22H21BrClFN4O
Molecular Weight491.79 g/mol
Exact Mass490.06
IUPAC Name(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESC[C@@H]1CN2c3ncnc4c(F)c(Br)c(Cl)c(c34)OCC[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C22H21BrClFN4O/c1-13-9-29-15(11-28(13)10-14-5-3-2-4-6-14)7-8-30-21-16-20(26-12-27-22(16)29)19(25)17(23)18(21)24/h2-6,12-13,15H,7-11H2,1H3/t13-,15-/m1/s1
InChIKeyDOKOULRWVPJRNZ-UKRRQHHQSA-N
XLogP5.05
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The IUPAC name of (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (CID 146250778) is (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.
What is the SMILES notation for (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The canonical SMILES for (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is C[C@@H]1CN2c3ncnc4c(F)c(Br)c(Cl)c(c34)OCC[C@@H]2CN1Cc1ccccc1.
What is the InChIKey of (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The InChIKey is DOKOULRWVPJRNZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H21BrClFN4O/c1-13-9-29-15(11-28(13)10-14-5-3-2-4-6-14)7-8-30-21-16-20(26-12-27-22(16)29)19(25)17(23)18(21)24/h2-6,12-13,15H,7-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene has a molecular weight of 491.79 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 146250778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).