(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid

C29H27ClF5N5O5 — CID 175772154

IUPAC(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid
SMILESCN1CCC[C@H]1[C@H]1CN2C(=O)[C@H]3CNCCN3c3c2c(nc2c(F)c(-c4c(O)cccc4F)c(Cl)cc32)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26ClF2N5O3.C2HF3O2/c1-33-8-3-5-16(33)19-12-35-25-24(34-9-7-31-11-17(34)27(35)37)13-10-14(28)20(21-15(29)4-2-6-18(21)36)22(30)23(13)32-26(25)38-19;3-2(4,5)1(6)7/h2,4,6,10,16-17,19,31,36H,3,5,7-9,11-12H2,1H3;(H,6,7)/t16-,17+,19+;/m0./s1
InChIKeyHVILDNMJZDWEIP-DRSYXNBCSA-N
MW656.01 g/mol
LogP4.15
Rot. Bonds2

About (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid

(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid (PubChem CID 175772154) has the molecular formula C29H27ClF5N5O5 and a molecular weight of 656.01 g/mol. Its IUPAC name is (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid
PubChem CID175772154
Molecular FormulaC29H27ClF5N5O5
Molecular Weight656.01 g/mol
Exact Mass655.16
IUPAC Name(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid
SMILESCN1CCC[C@H]1[C@H]1CN2C(=O)[C@H]3CNCCN3c3c2c(nc2c(F)c(-c4c(O)cccc4F)c(Cl)cc32)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26ClF2N5O3.C2HF3O2/c1-33-8-3-5-16(33)19-12-35-25-24(34-9-7-31-11-17(34)27(35)37)13-10-14(28)20(21-15(29)4-2-6-18(21)36)22(30)23(13)32-26(25)38-19;3-2(4,5)1(6)7/h2,4,6,10,16-17,19,31,36H,3,5,7-9,11-12H2,1H3;(H,6,7)/t16-,17+,19+;/m0./s1
InChIKeyHVILDNMJZDWEIP-DRSYXNBCSA-N
XLogP4.15
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.01
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid?
The IUPAC name of (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid (CID 175772154) is (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid is CN1CCC[C@H]1[C@H]1CN2C(=O)[C@H]3CNCCN3c3c2c(nc2c(F)c(-c4c(O)cccc4F)c(Cl)cc32)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid?
The InChIKey is HVILDNMJZDWEIP-DRSYXNBCSA-N. The full InChI is InChI=1S/C27H26ClF2N5O3.C2HF3O2/c1-33-8-3-5-16(33)19-12-35-25-24(34-9-7-31-11-17(34)27(35)37)13-10-14(28)20(21-15(29)4-2-6-18(21)36)22(30)23(13)32-26(25)38-19;3-2(4,5)1(6)7/h2,4,6,10,16-17,19,31,36H,3,5,7-9,11-12H2,1H3;(H,6,7)/t16-,17+,19+;/m0./s1.
What are the key properties of (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid?
(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid has a molecular weight of 656.01 g/mol, XLogP of 4.15, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175772154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).