(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

C26H26ClF2N5O3 — CID 164596908

IUPAC(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESC[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(O)cccc6F)c(Cl)cc35)O[C@H](CN(C)C)CN4C(=O)[C@H]2CN1
InChIInChI=1S/C26H26ClF2N5O3/c1-12-9-33-17(8-30-12)26(36)34-11-13(10-32(2)3)37-25-24(34)23(33)14-7-15(27)19(21(29)22(14)31-25)20-16(28)5-4-6-18(20)35/h4-7,12-13,17,30,35H,8-11H2,1-3H3/t12-,13-,17-/m1/s1
InChIKeyUYMYAGZATGVFSD-PBFPGSCMSA-N
MW529.98 g/mol
LogP3.37
Rot. Bonds3

About (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (PubChem CID 164596908) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

Molecular Properties

Compound Name(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
PubChem CID164596908
Molecular FormulaC26H26ClF2N5O3
Molecular Weight529.98 g/mol
Exact Mass529.17
IUPAC Name(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESC[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(O)cccc6F)c(Cl)cc35)O[C@H](CN(C)C)CN4C(=O)[C@H]2CN1
InChIInChI=1S/C26H26ClF2N5O3/c1-12-9-33-17(8-30-12)26(36)34-11-13(10-32(2)3)37-25-24(34)23(33)14-7-15(27)19(21(29)22(14)31-25)20-16(28)5-4-6-18(20)35/h4-7,12-13,17,30,35H,8-11H2,1-3H3/t12-,13-,17-/m1/s1
InChIKeyUYMYAGZATGVFSD-PBFPGSCMSA-N
XLogP3.37
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The IUPAC name of (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (CID 164596908) is (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.
What is the SMILES notation for (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The canonical SMILES for (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is C[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(O)cccc6F)c(Cl)cc35)O[C@H](CN(C)C)CN4C(=O)[C@H]2CN1.
What is the InChIKey of (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The InChIKey is UYMYAGZATGVFSD-PBFPGSCMSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-12-9-33-17(8-30-12)26(36)34-11-13(10-32(2)3)37-25-24(34)23(33)14-7-15(27)19(21(29)22(14)31-25)20-16(28)5-4-6-18(20)35/h4-7,12-13,17,30,35H,8-11H2,1-3H3/t12-,13-,17-/m1/s1.
What are the key properties of (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one has a molecular weight of 529.98 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is sourced from PubChem (CID 164596908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).