2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol

C28H25ClF2N4O2 — CID 157206811

IUPAC2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol
SMILESC[C@@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C28H25ClF2N4O2/c1-16-12-35-18(14-34(16)13-17-6-3-2-4-7-17)10-11-37-27-23-26(32-15-33-28(23)35)25(31)22(24(27)29)21-19(30)8-5-9-20(21)36/h2-9,15-16,18,36H,10-14H2,1H3/t16-,18+/m1/s1
InChIKeyARLJEMPBRMSNQQ-AEFFLSMTSA-N
MW522.98 g/mol
LogP5.80
Rot. Bonds3

About 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol

2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol (PubChem CID 157206811) has the molecular formula C28H25ClF2N4O2 and a molecular weight of 522.98 g/mol. Its IUPAC name is 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol
PubChem CID157206811
Molecular FormulaC28H25ClF2N4O2
Molecular Weight522.98 g/mol
Exact Mass522.16
IUPAC Name2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol
SMILESC[C@@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C28H25ClF2N4O2/c1-16-12-35-18(14-34(16)13-17-6-3-2-4-7-17)10-11-37-27-23-26(32-15-33-28(23)35)25(31)22(24(27)29)21-19(30)8-5-9-20(21)36/h2-9,15-16,18,36H,10-14H2,1H3/t16-,18+/m1/s1
InChIKeyARLJEMPBRMSNQQ-AEFFLSMTSA-N
XLogP5.80
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol?
The IUPAC name of 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol (CID 157206811) is 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol.
What is the SMILES notation for 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol?
The canonical SMILES for 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol is C[C@@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2CN1Cc1ccccc1.
What is the InChIKey of 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol?
The InChIKey is ARLJEMPBRMSNQQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C28H25ClF2N4O2/c1-16-12-35-18(14-34(16)13-17-6-3-2-4-7-17)10-11-37-27-23-26(32-15-33-28(23)35)25(31)22(24(27)29)21-19(30)8-5-9-20(21)36/h2-9,15-16,18,36H,10-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol?
2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol has a molecular weight of 522.98 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7S)-5-benzyl-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-pentaen-13-yl]-3-fluorophenol is sourced from PubChem (CID 157206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).