(11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C27H35ClFN5O3 — CID 166869957

IUPAC(11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCOCCN(C)C1CN(c2nc(-c3ccccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)C(C)(C)C1
InChIInChI=1S/C27H35ClFN5O3/c1-27(2)13-17(32(3)11-12-36-4)15-34(27)25-21-24(37-16-18-14-30-9-10-33(18)26(21)35)22(28)23(31-25)19-7-5-6-8-20(19)29/h5-8,17-18,30H,9-16H2,1-4H3/t17?,18-/m1/s1
InChIKeyBESFAMBUFALNHO-QRWMCTBCSA-N
MW532.06 g/mol
LogP3.28
Rot. Bonds6

About (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166869957) has the molecular formula C27H35ClFN5O3 and a molecular weight of 532.06 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166869957
Molecular FormulaC27H35ClFN5O3
Molecular Weight532.06 g/mol
Exact Mass531.24
IUPAC Name(11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCOCCN(C)C1CN(c2nc(-c3ccccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)C(C)(C)C1
InChIInChI=1S/C27H35ClFN5O3/c1-27(2)13-17(32(3)11-12-36-4)15-34(27)25-21-24(37-16-18-14-30-9-10-33(18)26(21)35)22(28)23(31-25)19-7-5-6-8-20(19)29/h5-8,17-18,30H,9-16H2,1-4H3/t17?,18-/m1/s1
InChIKeyBESFAMBUFALNHO-QRWMCTBCSA-N
XLogP3.28
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Related Compounds

(11R)-7-chloro-6-(2-fluorophenyl)-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 172750082
(11R)-7-chloro-4-[(4S)-4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869511
(11R)-7-fluoro-4-[(4S)-4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870686
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[4-[2-methoxyethyl(trideuteriomethyl)amino]-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820758
(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870419
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869396
(11R)-7-chloro-4-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870052
tert-butyl (11R)-7-chloro-4-(2,2-dimethyl-4-oxopyrrolidin-1-yl)-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869544
tert-butyl (11R)-7-chloro-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869622
(11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820381
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820916
tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869483

Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166869957) is (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is COCCN(C)C1CN(c2nc(-c3ccccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)C(C)(C)C1.
What is the InChIKey of (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is BESFAMBUFALNHO-QRWMCTBCSA-N. The full InChI is InChI=1S/C27H35ClFN5O3/c1-27(2)13-17(32(3)11-12-36-4)15-34(27)25-21-24(37-16-18-14-30-9-10-33(18)26(21)35)22(28)23(31-25)19-7-5-6-8-20(19)29/h5-8,17-18,30H,9-16H2,1-4H3/t17?,18-/m1/s1.
What are the key properties of (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 532.06 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166869957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).